benzyl 7-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;benzyl 7-[[(2R)-2-[[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;(3R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

C97H134N8O21 — CID 157164604

IUPACbenzyl 7-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;benzyl 7-[[(2R)-2-[[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;(3R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](CC(=O)O)NC(=O)OCc1ccccc1.CC(C)Cc1ccc([C@H](C)C(=O)NC[C@@H](NC(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)C(=O)NCCCCCCC(=O)OCc2ccccc2)cc1.CC(C)Cc1ccc([C@H](C)C(=O)NC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCCCCCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C46H62N4O9.C35H51N3O6.C16H21NO6/c1-32(2)27-34-22-24-37(25-23-34)33(3)42(53)48-29-39(43(54)47-26-16-8-7-15-21-41(52)57-30-35-17-11-9-12-18-35)49-40(51)28-38(44(55)59-46(4,5)6)50-45(56)58-31-36-19-13-10-14-20-36;1-25(2)22-27-17-19-29(20-18-27)26(3)32(40)37-23-30(38-34(42)44-35(4,5)6)33(41)36-21-13-8-7-12-16-31(39)43-24-28-14-10-9-11-15-28;1-16(2,3)23-14(20)12(9-13(18)19)17-15(21)22-10-11-7-5-4-6-8-11/h9-14,17-20,22-25,32-33,38-39H,7-8,15-16,21,26-31H2,1-6H3,(H,47,54)(H,48,53)(H,49,51)(H,50,56);9-11,14-15,17-20,25-26,30H,7-8,12-13,16,21-24H2,1-6H3,(H,36,41)(H,37,40)(H,38,42);4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/t33-,38-,39+;26-,30+;12-/m001/s1
InChIKeyAMTMETCFWIMSFP-IJFTWMSXSA-N
MW1748.17 g/mol
LogP14.33
Rot. Bonds46

About benzyl 7-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;benzyl 7-[[(2R)-2-[[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;(3R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

benzyl 7-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;benzyl 7-[[(2R)-2-[[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;(3R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 157164604) has the molecular formula C97H134N8O21 and a molecular weight of 1748.17 g/mol. Its IUPAC name is benzyl 7-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;benzyl 7-[[(2R)-2-[[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;(3R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Namebenzyl 7-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;benzyl 7-[[(2R)-2-[[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;(3R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID157164604
Molecular FormulaC97H134N8O21
Molecular Weight1748.17 g/mol
Exact Mass1746.97
IUPAC Namebenzyl 7-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;benzyl 7-[[(2R)-2-[[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;(3R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](CC(=O)O)NC(=O)OCc1ccccc1.CC(C)Cc1ccc([C@H](C)C(=O)NC[C@@H](NC(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)C(=O)NCCCCCCC(=O)OCc2ccccc2)cc1.CC(C)Cc1ccc([C@H](C)C(=O)NC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCCCCCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C46H62N4O9.C35H51N3O6.C16H21NO6/c1-32(2)27-34-22-24-37(25-23-34)33(3)42(53)48-29-39(43(54)47-26-16-8-7-15-21-41(52)57-30-35-17-11-9-12-18-35)49-40(51)28-38(44(55)59-46(4,5)6)50-45(56)58-31-36-19-13-10-14-20-36;1-25(2)22-27-17-19-29(20-18-27)26(3)32(40)37-23-30(38-34(42)44-35(4,5)6)33(41)36-21-13-8-7-12-16-31(39)43-24-28-14-10-9-11-15-28;1-16(2,3)23-14(20)12(9-13(18)19)17-15(21)22-10-11-7-5-4-6-8-11/h9-14,17-20,22-25,32-33,38-39H,7-8,15-16,21,26-31H2,1-6H3,(H,47,54)(H,48,53)(H,49,51)(H,50,56);9-11,14-15,17-20,25-26,30H,7-8,12-13,16,21-24H2,1-6H3,(H,36,41)(H,37,40)(H,38,42);4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/t33-,38-,39+;26-,30+;12-/m001/s1
InChIKeyAMTMETCFWIMSFP-IJFTWMSXSA-N
XLogP14.33
TPSA402.99 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds46
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001748.17
LogP ≤ 514.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze benzyl 7-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;benzyl 7-[[(2R)-2-[[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;(3R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;benzyl 7-[[(2R)-2-[[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;(3R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of benzyl 7-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;benzyl 7-[[(2R)-2-[[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;(3R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 157164604) is benzyl 7-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;benzyl 7-[[(2R)-2-[[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;(3R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for benzyl 7-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;benzyl 7-[[(2R)-2-[[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;(3R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for benzyl 7-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;benzyl 7-[[(2R)-2-[[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;(3R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is CC(C)(C)OC(=O)[C@@H](CC(=O)O)NC(=O)OCc1ccccc1.CC(C)Cc1ccc([C@H](C)C(=O)NC[C@@H](NC(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)C(=O)NCCCCCCC(=O)OCc2ccccc2)cc1.CC(C)Cc1ccc([C@H](C)C(=O)NC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCCCCCC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 7-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;benzyl 7-[[(2R)-2-[[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;(3R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is AMTMETCFWIMSFP-IJFTWMSXSA-N. The full InChI is InChI=1S/C46H62N4O9.C35H51N3O6.C16H21NO6/c1-32(2)27-34-22-24-37(25-23-34)33(3)42(53)48-29-39(43(54)47-26-16-8-7-15-21-41(52)57-30-35-17-11-9-12-18-35)49-40(51)28-38(44(55)59-46(4,5)6)50-45(56)58-31-36-19-13-10-14-20-36;1-25(2)22-27-17-19-29(20-18-27)26(3)32(40)37-23-30(38-34(42)44-35(4,5)6)33(41)36-21-13-8-7-12-16-31(39)43-24-28-14-10-9-11-15-28;1-16(2,3)23-14(20)12(9-13(18)19)17-15(21)22-10-11-7-5-4-6-8-11/h9-14,17-20,22-25,32-33,38-39H,7-8,15-16,21,26-31H2,1-6H3,(H,47,54)(H,48,53)(H,49,51)(H,50,56);9-11,14-15,17-20,25-26,30H,7-8,12-13,16,21-24H2,1-6H3,(H,36,41)(H,37,40)(H,38,42);4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/t33-,38-,39+;26-,30+;12-/m001/s1.
What are the key properties of benzyl 7-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;benzyl 7-[[(2R)-2-[[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;(3R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
benzyl 7-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;benzyl 7-[[(2R)-2-[[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;(3R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 1748.17 g/mol, XLogP of 14.33, 46 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;benzyl 7-[[(2R)-2-[[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoyl]amino]heptanoate;(3R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 157164604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).