benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate

C30H39N9O6 — CID 94865727

IUPACbenzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCc1cc(=O)oc2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc3ccccc3)ccc12
InChIInChI=1S/C30H39N9O6/c1-18-15-25(40)45-24-16-20(11-12-21(18)24)37-26(41)22(9-5-13-35-28(31)32)38-27(42)23(10-6-14-36-29(33)34)39-30(43)44-17-19-7-3-2-4-8-19/h2-4,7-8,11-12,15-16,22-23H,5-6,9-10,13-14,17H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,31,32,35)(H4,33,34,36)/t22-,23+/m1/s1
InChIKeyDLELKZFCVLJXKZ-PKTZIBPZSA-N
MW621.70 g/mol
LogP0.93
Rot. Bonds15

About benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 94865727) has the molecular formula C30H39N9O6 and a molecular weight of 621.70 g/mol. Its IUPAC name is benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID94865727
Molecular FormulaC30H39N9O6
Molecular Weight621.70 g/mol
Exact Mass621.30
IUPAC Namebenzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCc1cc(=O)oc2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc3ccccc3)ccc12
InChIInChI=1S/C30H39N9O6/c1-18-15-25(40)45-24-16-20(11-12-21(18)24)37-26(41)22(9-5-13-35-28(31)32)38-27(42)23(10-6-14-36-29(33)34)39-30(43)44-17-19-7-3-2-4-8-19/h2-4,7-8,11-12,15-16,22-23H,5-6,9-10,13-14,17H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,31,32,35)(H4,33,34,36)/t22-,23+/m1/s1
InChIKeyDLELKZFCVLJXKZ-PKTZIBPZSA-N
XLogP0.93
TPSA255.54 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 50.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate;hydrochloride
CID 102601636
(4S)-5-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 175766297
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-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 54472666
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxo-3-(oxomethylidene)pentan-2-yl]carbamate
CID 176526778
[7-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid
CID 167213622
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 10009795
tert-butyl N-[(2S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 125032967
tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 99648050
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]hexanamide
CID 90663057
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 90663056
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 94865727) is benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate is Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc3ccccc3)ccc12.
What is the InChIKey of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is DLELKZFCVLJXKZ-PKTZIBPZSA-N. The full InChI is InChI=1S/C30H39N9O6/c1-18-15-25(40)45-24-16-20(11-12-21(18)24)37-26(41)22(9-5-13-35-28(31)32)38-27(42)23(10-6-14-36-29(33)34)39-30(43)44-17-19-7-3-2-4-8-19/h2-4,7-8,11-12,15-16,22-23H,5-6,9-10,13-14,17H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,31,32,35)(H4,33,34,36)/t22-,23+/m1/s1.
What are the key properties of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 621.70 g/mol, XLogP of 0.93, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 94865727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).