benzyl (7S)-8-(2-amino-4-cyanoanilino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate

C27H34N4O5 — CID 142932524

IUPACbenzyl (7S)-8-(2-amino-4-cyanoanilino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCCC(=O)OCc1ccccc1)C(=O)Nc1ccc(C#N)cc1N
InChIInChI=1S/C27H34N4O5/c1-27(2,3)36-26(34)31-23(25(33)30-22-15-14-20(17-28)16-21(22)29)12-8-5-9-13-24(32)35-18-19-10-6-4-7-11-19/h4,6-7,10-11,14-16,23H,5,8-9,12-13,18,29H2,1-3H3,(H,30,33)(H,31,34)/t23-/m0/s1
InChIKeyKRPNPSZTIGVQMX-QHCPKHFHSA-N
MW494.59 g/mol
LogP4.67
Rot. Bonds11

About benzyl (7S)-8-(2-amino-4-cyanoanilino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate

benzyl (7S)-8-(2-amino-4-cyanoanilino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate (PubChem CID 142932524) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is benzyl (7S)-8-(2-amino-4-cyanoanilino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate.

Molecular Properties

Compound Namebenzyl (7S)-8-(2-amino-4-cyanoanilino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
PubChem CID142932524
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Namebenzyl (7S)-8-(2-amino-4-cyanoanilino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCCC(=O)OCc1ccccc1)C(=O)Nc1ccc(C#N)cc1N
InChIInChI=1S/C27H34N4O5/c1-27(2,3)36-26(34)31-23(25(33)30-22-15-14-20(17-28)16-21(22)29)12-8-5-9-13-24(32)35-18-19-10-6-4-7-11-19/h4,6-7,10-11,14-16,23H,5,8-9,12-13,18,29H2,1-3H3,(H,30,33)(H,31,34)/t23-/m0/s1
InChIKeyKRPNPSZTIGVQMX-QHCPKHFHSA-N
XLogP4.67
TPSA143.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]hexanoate
CID 101093785
8-O-tert-butyl 1-O-methyl (2S)-2-(phenylmethoxycarbonylamino)octanedioate
CID 67268416
6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 54104657
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid
CID 130431957
benzyl (4S)-5-[4-(dimethylamino)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10599871
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoate
CID 7010512
benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 174723428
benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329

Frequently Asked Questions

What is the IUPAC name of benzyl (7S)-8-(2-amino-4-cyanoanilino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate?
The IUPAC name of benzyl (7S)-8-(2-amino-4-cyanoanilino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate (CID 142932524) is benzyl (7S)-8-(2-amino-4-cyanoanilino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate.
What is the SMILES notation for benzyl (7S)-8-(2-amino-4-cyanoanilino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate?
The canonical SMILES for benzyl (7S)-8-(2-amino-4-cyanoanilino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate is CC(C)(C)OC(=O)N[C@@H](CCCCCC(=O)OCc1ccccc1)C(=O)Nc1ccc(C#N)cc1N.
What is the InChIKey of benzyl (7S)-8-(2-amino-4-cyanoanilino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate?
The InChIKey is KRPNPSZTIGVQMX-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-27(2,3)36-26(34)31-23(25(33)30-22-15-14-20(17-28)16-21(22)29)12-8-5-9-13-24(32)35-18-19-10-6-4-7-11-19/h4,6-7,10-11,14-16,23H,5,8-9,12-13,18,29H2,1-3H3,(H,30,33)(H,31,34)/t23-/m0/s1.
What are the key properties of benzyl (7S)-8-(2-amino-4-cyanoanilino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate?
benzyl (7S)-8-(2-amino-4-cyanoanilino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate has a molecular weight of 494.59 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (7S)-8-(2-amino-4-cyanoanilino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate is sourced from PubChem (CID 142932524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).