benzyl N-[(2S)-6-amino-1-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]-[(2S)-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate

C46H52N6O9 — CID 22823404

IUPACbenzyl N-[(2S)-6-amino-1-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]-[(2S)-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate
SMILESC[C@@H](C(=O)Nc1ccc2cc(-c3ccccc3)c(=O)oc2c1)N(C(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)C(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1
InChIInChI=1S/C46H52N6O9/c1-31(41(53)49-36-24-23-35-27-37(34-19-9-4-10-20-34)44(56)61-40(35)28-36)52(42(54)38(21-11-13-25-47)50-45(57)59-29-32-15-5-2-6-16-32)43(55)39(22-12-14-26-48)51-46(58)60-30-33-17-7-3-8-18-33/h2-10,15-20,23-24,27-28,31,38-39H,11-14,21-22,25-26,29-30,47-48H2,1H3,(H,49,53)(H,50,57)(H,51,58)/t31-,38-,39-/m0/s1
InChIKeyOYANAMFSCDJTKU-FPERTPSYSA-N
MW832.96 g/mol
LogP5.99
Rot. Bonds20

About benzyl N-[(2S)-6-amino-1-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]-[(2S)-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate

benzyl N-[(2S)-6-amino-1-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]-[(2S)-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 22823404) has the molecular formula C46H52N6O9 and a molecular weight of 832.96 g/mol. Its IUPAC name is benzyl N-[(2S)-6-amino-1-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]-[(2S)-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-6-amino-1-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]-[(2S)-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate
PubChem CID22823404
Molecular FormulaC46H52N6O9
Molecular Weight832.96 g/mol
Exact Mass832.38
IUPAC Namebenzyl N-[(2S)-6-amino-1-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]-[(2S)-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate
SMILESC[C@@H](C(=O)Nc1ccc2cc(-c3ccccc3)c(=O)oc2c1)N(C(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)C(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1
InChIInChI=1S/C46H52N6O9/c1-31(41(53)49-36-24-23-35-27-37(34-19-9-4-10-20-34)44(56)61-40(35)28-36)52(42(54)38(21-11-13-25-47)50-45(57)59-29-32-15-5-2-6-16-32)43(55)39(22-12-14-26-48)51-46(58)60-30-33-17-7-3-8-18-33/h2-10,15-20,23-24,27-28,31,38-39H,11-14,21-22,25-26,29-30,47-48H2,1H3,(H,49,53)(H,50,57)(H,51,58)/t31-,38-,39-/m0/s1
InChIKeyOYANAMFSCDJTKU-FPERTPSYSA-N
XLogP5.99
TPSA225.39 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.96
LogP ≤ 55.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-6-amino-1-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]-[(2S)-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride
CID 18636016
benzyl N-[1-[[6-amino-1-[(4-methyl-2-methylidenechromen-7-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 142189018
benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56845567
benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 102071463
benzyl N-[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 118336284
acetic acid;benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;methane
CID 172873446
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 102508549
benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7298999
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-6-amino-1-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]-[(2S)-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-6-amino-1-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]-[(2S)-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate (CID 22823404) is benzyl N-[(2S)-6-amino-1-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]-[(2S)-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-6-amino-1-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]-[(2S)-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-6-amino-1-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]-[(2S)-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate is C[C@@H](C(=O)Nc1ccc2cc(-c3ccccc3)c(=O)oc2c1)N(C(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)C(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-6-amino-1-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]-[(2S)-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate?
The InChIKey is OYANAMFSCDJTKU-FPERTPSYSA-N. The full InChI is InChI=1S/C46H52N6O9/c1-31(41(53)49-36-24-23-35-27-37(34-19-9-4-10-20-34)44(56)61-40(35)28-36)52(42(54)38(21-11-13-25-47)50-45(57)59-29-32-15-5-2-6-16-32)43(55)39(22-12-14-26-48)51-46(58)60-30-33-17-7-3-8-18-33/h2-10,15-20,23-24,27-28,31,38-39H,11-14,21-22,25-26,29-30,47-48H2,1H3,(H,49,53)(H,50,57)(H,51,58)/t31-,38-,39-/m0/s1.
What are the key properties of benzyl N-[(2S)-6-amino-1-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]-[(2S)-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate?
benzyl N-[(2S)-6-amino-1-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]-[(2S)-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 832.96 g/mol, XLogP of 5.99, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-6-amino-1-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]-[(2S)-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 22823404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).