5-[[(1R)-3-[[(2S,5S)-5-amino-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-amino-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-2-(1H-indol-3-ylmethyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid

C178H236N20O35 — CID 160947292

IUPAC5-[[(1R)-3-[[(2S,5S)-5-amino-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-amino-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-2-(1H-indol-3-ylmethyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NCC(=O)c1ccccc1)C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)O)C(=O)OCc1ccccc1.CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)O)C(=O)O.CCCCCCCCCC(=O)NCCCC[C@H](NCC(=O)c1ccccc1)C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)O)C(=O)OCc1ccccc1.NCCCC[C@H](NCC(=O)c1ccccc1)C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C52H69N5O9.C47H59N5O10.C42H51N5O8.C37H57N5O8/c1-2-3-4-5-6-7-14-27-48(60)53-31-18-17-26-44(56-36-47(59)39-22-12-9-13-23-39)46(58)34-40(33-41-35-55-43-25-16-15-24-42(41)43)51(64)54-32-30-45(57-49(61)28-19-29-50(62)63)52(65)66-37-38-20-10-8-11-21-38;1-47(2,3)62-46(60)49-25-13-12-21-38(51-30-41(54)33-17-8-5-9-18-33)40(53)28-34(27-35-29-50-37-20-11-10-19-36(35)37)44(58)48-26-24-39(52-42(55)22-14-23-43(56)57)45(59)61-31-32-15-6-4-7-16-32;43-22-10-9-18-35(46-27-38(49)30-14-5-2-6-15-30)37(48)25-31(24-32-26-45-34-17-8-7-16-33(32)34)41(53)44-23-21-36(47-39(50)19-11-20-40(51)52)42(54)55-28-29-12-3-1-4-13-29;1-2-3-4-5-6-7-8-17-33(44)39-21-12-11-15-29(38)32(43)24-26(23-27-25-41-30-16-10-9-14-28(27)30)36(48)40-22-20-31(37(49)50)42-34(45)18-13-19-35(46)47/h8-13,15-16,20-25,35,40,44-45,55-56H,2-7,14,17-19,26-34,36-37H2,1H3,(H,53,60)(H,54,64)(H,57,61)(H,62,63);4-11,15-20,29,34,38-39,50-51H,12-14,21-28,30-31H2,1-3H3,(H,48,58)(H,49,60)(H,52,55)(H,56,57);1-8,12-17,26,31,35-36,45-46H,9-11,18-25,27-28,43H2,(H,44,53)(H,47,50)(H,51,52);9-10,14,16,25-26,29,31,41H,2-8,11-13,15,17-24,38H2,1H3,(H,39,44)(H,40,48)(H,42,45)(H,46,47)(H,49,50)/t40-,44-,45+;34-,38-,39+;31-,35-,36+;26-,29-,31+/m0000/s1
InChIKeySVHBLRDQTJXMAW-FQMFTTSMSA-N
MW3215.95 g/mol
LogP21.97
Rot. Bonds113

About 5-[[(1R)-3-[[(2S,5S)-5-amino-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-amino-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-2-(1H-indol-3-ylmethyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid

5-[[(1R)-3-[[(2S,5S)-5-amino-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-amino-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-2-(1H-indol-3-ylmethyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 160947292) has the molecular formula C178H236N20O35 and a molecular weight of 3215.95 g/mol. Its IUPAC name is 5-[[(1R)-3-[[(2S,5S)-5-amino-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-amino-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-2-(1H-indol-3-ylmethyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1R)-3-[[(2S,5S)-5-amino-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-amino-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-2-(1H-indol-3-ylmethyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID160947292
Molecular FormulaC178H236N20O35
Molecular Weight3215.95 g/mol
Exact Mass3213.73
IUPAC Name5-[[(1R)-3-[[(2S,5S)-5-amino-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-amino-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-2-(1H-indol-3-ylmethyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NCC(=O)c1ccccc1)C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)O)C(=O)OCc1ccccc1.CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)O)C(=O)O.CCCCCCCCCC(=O)NCCCC[C@H](NCC(=O)c1ccccc1)C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)O)C(=O)OCc1ccccc1.NCCCC[C@H](NCC(=O)c1ccccc1)C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C52H69N5O9.C47H59N5O10.C42H51N5O8.C37H57N5O8/c1-2-3-4-5-6-7-14-27-48(60)53-31-18-17-26-44(56-36-47(59)39-22-12-9-13-23-39)46(58)34-40(33-41-35-55-43-25-16-15-24-42(41)43)51(64)54-32-30-45(57-49(61)28-19-29-50(62)63)52(65)66-37-38-20-10-8-11-21-38;1-47(2,3)62-46(60)49-25-13-12-21-38(51-30-41(54)33-17-8-5-9-18-33)40(53)28-34(27-35-29-50-37-20-11-10-19-36(35)37)44(58)48-26-24-39(52-42(55)22-14-23-43(56)57)45(59)61-31-32-15-6-4-7-16-32;43-22-10-9-18-35(46-27-38(49)30-14-5-2-6-15-30)37(48)25-31(24-32-26-45-34-17-8-7-16-33(32)34)41(53)44-23-21-36(47-39(50)19-11-20-40(51)52)42(54)55-28-29-12-3-1-4-13-29;1-2-3-4-5-6-7-8-17-33(44)39-21-12-11-15-29(38)32(43)24-26(23-27-25-41-30-16-10-9-14-28(27)30)36(48)40-22-20-31(37(49)50)42-34(45)18-13-19-35(46)47/h8-13,15-16,20-25,35,40,44-45,55-56H,2-7,14,17-19,26-34,36-37H2,1H3,(H,53,60)(H,54,64)(H,57,61)(H,62,63);4-11,15-20,29,34,38-39,50-51H,12-14,21-28,30-31H2,1-3H3,(H,48,58)(H,49,60)(H,52,55)(H,56,57);1-8,12-17,26,31,35-36,45-46H,9-11,18-25,27-28,43H2,(H,44,53)(H,47,50)(H,51,52);9-10,14,16,25-26,29,31,41H,2-8,11-13,15,17-24,38H2,1H3,(H,39,44)(H,40,48)(H,42,45)(H,46,47)(H,49,50)/t40-,44-,45+;34-,38-,39+;31-,35-,36+;26-,29-,31+/m0000/s1
InChIKeySVHBLRDQTJXMAW-FQMFTTSMSA-N
XLogP21.97
TPSA865.51 Ų
H-Bond Donors25
H-Bond Acceptors35
Rotatable Bonds113
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003215.95
LogP ≤ 521.97
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[[(1R)-3-[[(2S,5S)-5-amino-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-amino-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-2-(1H-indol-3-ylmethyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-1-[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]-5-benzoylpyrrolidine-2-carboxylate
CID 44303900
4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155523042
3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155542128
5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
CID 155549342
5-[3-[2-[3-[3-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxy-ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxy-ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]-2-carboxy-ethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid
CID 166606438
5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid
CID 166606586
4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid
CID 166606639
(2S)-2-[[4-[[4-[2-[2-[2-[2-[[4-[4-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxo-butanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-butanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 129908993
2-((R)-3-{(R)-3-[(S)-2-((S)-Benzyloxycarbonylamino)-3-(1H-indol-3-yl)-propionylamino]-2-oxo-cyclohexyl}-propionylamino)-3-(1H-indol-3-yl)-propionic acid
CID 10723324
Cbz-D-Trp-Phe-D-Trp-OBn
CID 15755330
methyl (2S,4S)-4-amino-2-[[(2S,4S)-4-amino-2-[3-[(1R,3R)-3-[[(2S,4S)-4-amino-2-[[(2S,4S)-4-amino-5-(1H-indol-3-yl)-3-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(1H-indol-3-yl)-3-oxopentanoyl]amino]-2-oxocyclohexyl]propanoylamino]-5-(1H-indol-3-yl)-3-oxopentanoyl]amino]-3-oxopentanoate
CID 44404044
methyl (2S,4S)-4-amino-2-[[(2S,4S)-4-amino-2-[3-[(1R,3R)-3-[[(2S,4S)-4-amino-2-[[(2S,4S)-4-amino-5-(1H-indol-3-yl)-3-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(1H-indol-3-yl)-3-oxopentanoyl]amino]-2-oxocyclohexyl]propanoylamino]-5-(1H-indol-3-yl)-3-oxopentanoyl]amino]-6-methyl-3-oxoheptanoate
CID 44404046

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-3-[[(2S,5S)-5-amino-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-amino-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-2-(1H-indol-3-ylmethyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(1R)-3-[[(2S,5S)-5-amino-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-amino-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-2-(1H-indol-3-ylmethyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid (CID 160947292) is 5-[[(1R)-3-[[(2S,5S)-5-amino-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-amino-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-2-(1H-indol-3-ylmethyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1R)-3-[[(2S,5S)-5-amino-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-amino-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-2-(1H-indol-3-ylmethyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1R)-3-[[(2S,5S)-5-amino-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-amino-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-2-(1H-indol-3-ylmethyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid is CC(C)(C)OC(=O)NCCCC[C@H](NCC(=O)c1ccccc1)C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)O)C(=O)OCc1ccccc1.CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)O)C(=O)O.CCCCCCCCCC(=O)NCCCC[C@H](NCC(=O)c1ccccc1)C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)O)C(=O)OCc1ccccc1.NCCCC[C@H](NCC(=O)c1ccccc1)C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H](NC(=O)CCCC(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of 5-[[(1R)-3-[[(2S,5S)-5-amino-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-amino-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-2-(1H-indol-3-ylmethyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is SVHBLRDQTJXMAW-FQMFTTSMSA-N. The full InChI is InChI=1S/C52H69N5O9.C47H59N5O10.C42H51N5O8.C37H57N5O8/c1-2-3-4-5-6-7-14-27-48(60)53-31-18-17-26-44(56-36-47(59)39-22-12-9-13-23-39)46(58)34-40(33-41-35-55-43-25-16-15-24-42(41)43)51(64)54-32-30-45(57-49(61)28-19-29-50(62)63)52(65)66-37-38-20-10-8-11-21-38;1-47(2,3)62-46(60)49-25-13-12-21-38(51-30-41(54)33-17-8-5-9-18-33)40(53)28-34(27-35-29-50-37-20-11-10-19-36(35)37)44(58)48-26-24-39(52-42(55)22-14-23-43(56)57)45(59)61-31-32-15-6-4-7-16-32;43-22-10-9-18-35(46-27-38(49)30-14-5-2-6-15-30)37(48)25-31(24-32-26-45-34-17-8-7-16-33(32)34)41(53)44-23-21-36(47-39(50)19-11-20-40(51)52)42(54)55-28-29-12-3-1-4-13-29;1-2-3-4-5-6-7-8-17-33(44)39-21-12-11-15-29(38)32(43)24-26(23-27-25-41-30-16-10-9-14-28(27)30)36(48)40-22-20-31(37(49)50)42-34(45)18-13-19-35(46)47/h8-13,15-16,20-25,35,40,44-45,55-56H,2-7,14,17-19,26-34,36-37H2,1H3,(H,53,60)(H,54,64)(H,57,61)(H,62,63);4-11,15-20,29,34,38-39,50-51H,12-14,21-28,30-31H2,1-3H3,(H,48,58)(H,49,60)(H,52,55)(H,56,57);1-8,12-17,26,31,35-36,45-46H,9-11,18-25,27-28,43H2,(H,44,53)(H,47,50)(H,51,52);9-10,14,16,25-26,29,31,41H,2-8,11-13,15,17-24,38H2,1H3,(H,39,44)(H,40,48)(H,42,45)(H,46,47)(H,49,50)/t40-,44-,45+;34-,38-,39+;31-,35-,36+;26-,29-,31+/m0000/s1.
What are the key properties of 5-[[(1R)-3-[[(2S,5S)-5-amino-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-amino-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-2-(1H-indol-3-ylmethyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid?
5-[[(1R)-3-[[(2S,5S)-5-amino-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-amino-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-2-(1H-indol-3-ylmethyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 3215.95 g/mol, XLogP of 21.97, 113 rotatable bonds, 25 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-3-[[(2S,5S)-5-amino-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxononanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-amino-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-9-(decanoylamino)-2-(1H-indol-3-ylmethyl)-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid;5-[[(2R)-4-[[(2S,5S)-2-(1H-indol-3-ylmethyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(phenacylamino)nonanoyl]amino]-1-oxo-1-phenylmethoxybutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 160947292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).