tert-butyl 15-[[(2S)-5-[3-[4-[3-aminopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;tert-butyl 15-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]amino]propylamino]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;methane;4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid;oxolane-2,5-dione

C164H303N15O38 — CID 165108372

IUPACtert-butyl 15-[[(2S)-5-[3-[4-[3-aminopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;tert-butyl 15-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]amino]propylamino]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;methane;4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid;oxolane-2,5-dione
SMILESC.C.C.C.CC(C)(C)OC(=O)CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCN(CCCCN(CCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCN(CCCCN(CCCNC(=O)CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCN(CCCCN(CCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.O=C1CCC(=O)O1
InChIInChI=1S/C56H97N5O12.C52H95N5O13.C48H91N5O10.C4H4O3.4CH4/c1-53(2,3)70-48(64)34-26-21-19-17-15-13-14-16-18-20-25-33-47(63)59-45(49(65)71-54(4,5)6)35-36-46(62)57-37-29-41-60(51(67)72-55(7,8)9)39-27-28-40-61(52(68)73-56(10,11)12)42-30-38-58-50(66)69-43-44-31-23-22-24-32-44;1-49(2,3)67-45(63)29-23-21-19-17-15-13-14-16-18-20-22-28-43(60)55-40(46(64)68-50(4,5)6)30-31-41(58)53-34-26-38-56(47(65)69-51(7,8)9)36-24-25-37-57(48(66)70-52(10,11)12)39-27-35-54-42(59)32-33-44(61)62;1-45(2,3)60-41(56)29-23-21-19-17-15-13-14-16-18-20-22-28-40(55)51-38(42(57)61-46(4,5)6)30-31-39(54)50-33-27-37-53(44(59)63-48(10,11)12)35-25-24-34-52(36-26-32-49)43(58)62-47(7,8)9;5-3-1-2-4(6)7-3;;;;/h22-24,31-32,45H,13-21,25-30,33-43H2,1-12H3,(H,57,62)(H,58,66)(H,59,63);40H,13-39H2,1-12H3,(H,53,58)(H,54,59)(H,55,60)(H,61,62);38H,13-37,49H2,1-12H3,(H,50,54)(H,51,55);1-2H2;4*1H4/t45-;40-;38-;;;;;/m000...../s1
InChIKeyZNLRDTVXPDKRNK-CVSMEFSUSA-N
MW3093.29 g/mol
LogP31.73
Rot. Bonds100

About tert-butyl 15-[[(2S)-5-[3-[4-[3-aminopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;tert-butyl 15-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]amino]propylamino]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;methane;4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid;oxolane-2,5-dione

tert-butyl 15-[[(2S)-5-[3-[4-[3-aminopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;tert-butyl 15-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]amino]propylamino]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;methane;4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid;oxolane-2,5-dione (PubChem CID 165108372) has the molecular formula C164H303N15O38 and a molecular weight of 3093.29 g/mol. Its IUPAC name is tert-butyl 15-[[(2S)-5-[3-[4-[3-aminopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;tert-butyl 15-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]amino]propylamino]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;methane;4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid;oxolane-2,5-dione.

Molecular Properties

Compound Nametert-butyl 15-[[(2S)-5-[3-[4-[3-aminopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;tert-butyl 15-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]amino]propylamino]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;methane;4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid;oxolane-2,5-dione
PubChem CID165108372
Molecular FormulaC164H303N15O38
Molecular Weight3093.29 g/mol
Exact Mass3091.22
IUPAC Nametert-butyl 15-[[(2S)-5-[3-[4-[3-aminopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;tert-butyl 15-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]amino]propylamino]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;methane;4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid;oxolane-2,5-dione
SMILESC.C.C.C.CC(C)(C)OC(=O)CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCN(CCCCN(CCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCN(CCCCN(CCCNC(=O)CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCN(CCCCN(CCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.O=C1CCC(=O)O1
InChIInChI=1S/C56H97N5O12.C52H95N5O13.C48H91N5O10.C4H4O3.4CH4/c1-53(2,3)70-48(64)34-26-21-19-17-15-13-14-16-18-20-25-33-47(63)59-45(49(65)71-54(4,5)6)35-36-46(62)57-37-29-41-60(51(67)72-55(7,8)9)39-27-28-40-61(52(68)73-56(10,11)12)42-30-38-58-50(66)69-43-44-31-23-22-24-32-44;1-49(2,3)67-45(63)29-23-21-19-17-15-13-14-16-18-20-22-28-43(60)55-40(46(64)68-50(4,5)6)30-31-41(58)53-34-26-38-56(47(65)69-51(7,8)9)36-24-25-37-57(48(66)70-52(10,11)12)39-27-35-54-42(59)32-33-44(61)62;1-45(2,3)60-41(56)29-23-21-19-17-15-13-14-16-18-20-22-28-40(55)51-38(42(57)61-46(4,5)6)30-31-39(54)50-33-27-37-53(44(59)63-48(10,11)12)35-25-24-34-52(36-26-32-49)43(58)62-47(7,8)9;5-3-1-2-4(6)7-3;;;;/h22-24,31-32,45H,13-21,25-30,33-43H2,1-12H3,(H,57,62)(H,58,66)(H,59,63);40H,13-39H2,1-12H3,(H,53,58)(H,54,59)(H,55,60)(H,61,62);38H,13-37,49H2,1-12H3,(H,50,54)(H,51,55);1-2H2;4*1H4/t45-;40-;38-;;;;;/m000...../s1
InChIKeyZNLRDTVXPDKRNK-CVSMEFSUSA-N
XLogP31.73
TPSA683.76 Ų
H-Bond Donors10
H-Bond Acceptors38
Rotatable Bonds100
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003093.29
LogP ≤ 531.73
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 15-[[(2S)-5-[3-[4-[3-aminopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;tert-butyl 15-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]amino]propylamino]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;methane;4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid;oxolane-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid
CID 135285190
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate
CID 169158828
tert-butyl 2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[[5-[[5-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-5-oxo-4-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]hexanoate
CID 118655553
5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid
CID 170690385
tert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate
CID 141489252
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetyl]amino]pentanoyl]amino]pentanedioic acid
CID 156535342
1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
CID 163282836
tert-butyl N-[4-[[(2S)-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 70492707
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]pentanedioate;sulfane
CID 165064031
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
(2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid
CID 121333040

Frequently Asked Questions

What is the IUPAC name of tert-butyl 15-[[(2S)-5-[3-[4-[3-aminopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;tert-butyl 15-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]amino]propylamino]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;methane;4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid;oxolane-2,5-dione?
The IUPAC name of tert-butyl 15-[[(2S)-5-[3-[4-[3-aminopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;tert-butyl 15-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]amino]propylamino]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;methane;4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid;oxolane-2,5-dione (CID 165108372) is tert-butyl 15-[[(2S)-5-[3-[4-[3-aminopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;tert-butyl 15-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]amino]propylamino]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;methane;4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid;oxolane-2,5-dione.
What is the SMILES notation for tert-butyl 15-[[(2S)-5-[3-[4-[3-aminopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;tert-butyl 15-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]amino]propylamino]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;methane;4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid;oxolane-2,5-dione?
The canonical SMILES for tert-butyl 15-[[(2S)-5-[3-[4-[3-aminopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;tert-butyl 15-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]amino]propylamino]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;methane;4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid;oxolane-2,5-dione is C.C.C.C.CC(C)(C)OC(=O)CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCN(CCCCN(CCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCN(CCCCN(CCCNC(=O)CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCN(CCCCN(CCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.O=C1CCC(=O)O1.
What is the InChIKey of tert-butyl 15-[[(2S)-5-[3-[4-[3-aminopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;tert-butyl 15-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]amino]propylamino]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;methane;4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid;oxolane-2,5-dione?
The InChIKey is ZNLRDTVXPDKRNK-CVSMEFSUSA-N. The full InChI is InChI=1S/C56H97N5O12.C52H95N5O13.C48H91N5O10.C4H4O3.4CH4/c1-53(2,3)70-48(64)34-26-21-19-17-15-13-14-16-18-20-25-33-47(63)59-45(49(65)71-54(4,5)6)35-36-46(62)57-37-29-41-60(51(67)72-55(7,8)9)39-27-28-40-61(52(68)73-56(10,11)12)42-30-38-58-50(66)69-43-44-31-23-22-24-32-44;1-49(2,3)67-45(63)29-23-21-19-17-15-13-14-16-18-20-22-28-43(60)55-40(46(64)68-50(4,5)6)30-31-41(58)53-34-26-38-56(47(65)69-51(7,8)9)36-24-25-37-57(48(66)70-52(10,11)12)39-27-35-54-42(59)32-33-44(61)62;1-45(2,3)60-41(56)29-23-21-19-17-15-13-14-16-18-20-22-28-40(55)51-38(42(57)61-46(4,5)6)30-31-39(54)50-33-27-37-53(44(59)63-48(10,11)12)35-25-24-34-52(36-26-32-49)43(58)62-47(7,8)9;5-3-1-2-4(6)7-3;;;;/h22-24,31-32,45H,13-21,25-30,33-43H2,1-12H3,(H,57,62)(H,58,66)(H,59,63);40H,13-39H2,1-12H3,(H,53,58)(H,54,59)(H,55,60)(H,61,62);38H,13-37,49H2,1-12H3,(H,50,54)(H,51,55);1-2H2;4*1H4/t45-;40-;38-;;;;;/m000...../s1.
What are the key properties of tert-butyl 15-[[(2S)-5-[3-[4-[3-aminopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;tert-butyl 15-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]amino]propylamino]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;methane;4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid;oxolane-2,5-dione?
tert-butyl 15-[[(2S)-5-[3-[4-[3-aminopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;tert-butyl 15-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]amino]propylamino]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;methane;4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid;oxolane-2,5-dione has a molecular weight of 3093.29 g/mol, XLogP of 31.73, 100 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 15-[[(2S)-5-[3-[4-[3-aminopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;tert-butyl 15-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]amino]propylamino]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;methane;4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid;oxolane-2,5-dione is sourced from PubChem (CID 165108372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).