benzyl (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoate

C38H44N4O8 — CID 71567175

IUPACbenzyl (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)n1cc(C[C@H](NC(=O)CCCNC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C38H44N4O8/c1-26(40-37(47)49-25-28-16-9-6-10-17-28)34(44)42-23-29(30-18-11-12-19-32(30)42)22-31(35(45)48-24-27-14-7-5-8-15-27)41-33(43)20-13-21-39-36(46)50-38(2,3)4/h5-12,14-19,23,26,31H,13,20-22,24-25H2,1-4H3,(H,39,46)(H,40,47)(H,41,43)/t26-,31-/m0/s1
InChIKeyDLMAYTUGRXSSGE-HVNZXBJASA-N
MW684.79 g/mol
LogP5.67
Rot. Bonds14

About benzyl (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoate

benzyl (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoate (PubChem CID 71567175) has the molecular formula C38H44N4O8 and a molecular weight of 684.79 g/mol. Its IUPAC name is benzyl (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoate
PubChem CID71567175
Molecular FormulaC38H44N4O8
Molecular Weight684.79 g/mol
Exact Mass684.32
IUPAC Namebenzyl (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)n1cc(C[C@H](NC(=O)CCCNC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C38H44N4O8/c1-26(40-37(47)49-25-28-16-9-6-10-17-28)34(44)42-23-29(30-18-11-12-19-32(30)42)22-31(35(45)48-24-27-14-7-5-8-15-27)41-33(43)20-13-21-39-36(46)50-38(2,3)4/h5-12,14-19,23,26,31H,13,20-22,24-25H2,1-4H3,(H,39,46)(H,40,47)(H,41,43)/t26-,31-/m0/s1
InChIKeyDLMAYTUGRXSSGE-HVNZXBJASA-N
XLogP5.67
TPSA154.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.79
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoate with MolForge

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Related Compounds

methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
CID 10813513
tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate
CID 59360980
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoic acid
CID 102124712
benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69247683
benzyl (2R)-3-[1-(2-ethoxy-2-oxoethyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131717763
benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 131718329
tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate
CID 11307063
tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
CID 131981855
methyl (2S)-3-(1-benzoylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10598315
4-[2-[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethylamino]-4-oxobutanoic acid
CID 140785222
2-(phenylmethoxycarbonylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156835535
tert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate
CID 159256167

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoate?
The IUPAC name of benzyl (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoate (CID 71567175) is benzyl (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoate.
What is the SMILES notation for benzyl (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoate?
The canonical SMILES for benzyl (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoate is C[C@H](NC(=O)OCc1ccccc1)C(=O)n1cc(C[C@H](NC(=O)CCCNC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)c2ccccc21.
What is the InChIKey of benzyl (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoate?
The InChIKey is DLMAYTUGRXSSGE-HVNZXBJASA-N. The full InChI is InChI=1S/C38H44N4O8/c1-26(40-37(47)49-25-28-16-9-6-10-17-28)34(44)42-23-29(30-18-11-12-19-32(30)42)22-31(35(45)48-24-27-14-7-5-8-15-27)41-33(43)20-13-21-39-36(46)50-38(2,3)4/h5-12,14-19,23,26,31H,13,20-22,24-25H2,1-4H3,(H,39,46)(H,40,47)(H,41,43)/t26-,31-/m0/s1.
What are the key properties of benzyl (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoate?
benzyl (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoate has a molecular weight of 684.79 g/mol, XLogP of 5.67, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoate is sourced from PubChem (CID 71567175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).