benzyl N-[(2S)-1-[[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

C30H39N9O6 — CID 137321436

IUPACbenzyl N-[(2S)-1-[[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
SMILESCc1c(C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc2ccccc2)c(=O)oc2cc(N)ccc12
InChIInChI=1S/C30H39N9O6/c1-17-20-12-11-19(31)15-23(20)45-27(42)24(17)25(40)21(9-5-13-36-28(32)33)38-26(41)22(10-6-14-37-29(34)35)39-30(43)44-16-18-7-3-2-4-8-18/h2-4,7-8,11-12,15,21-22H,5-6,9-10,13-14,16,31H2,1H3,(H,38,41)(H,39,43)(H4,32,33,36)(H4,34,35,37)/t21-,22-/m0/s1
InChIKeyGYWGTZATNXDQNJ-VXKWHMMOSA-N
MW621.70 g/mol
LogP0.75
Rot. Bonds15

About benzyl N-[(2S)-1-[[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (PubChem CID 137321436) has the molecular formula C30H39N9O6 and a molecular weight of 621.70 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
PubChem CID137321436
Molecular FormulaC30H39N9O6
Molecular Weight621.70 g/mol
Exact Mass621.30
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
SMILESCc1c(C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc2ccccc2)c(=O)oc2cc(N)ccc12
InChIInChI=1S/C30H39N9O6/c1-17-20-12-11-19(31)15-23(20)45-27(42)24(17)25(40)21(9-5-13-36-28(32)33)38-26(41)22(10-6-14-37-29(34)35)39-30(43)44-16-18-7-3-2-4-8-18/h2-4,7-8,11-12,15,21-22H,5-6,9-10,13-14,16,31H2,1H3,(H,38,41)(H,39,43)(H4,32,33,36)(H4,34,35,37)/t21-,22-/m0/s1
InChIKeyGYWGTZATNXDQNJ-VXKWHMMOSA-N
XLogP0.75
TPSA269.53 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 50.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 25082488
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
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
tert-butyl N-[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18644347
(2S)-N-[(2S)-1-[[(2S)-1-(3-carbamoyl-4-methyl-2-oxochromen-7-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 139602222
[7-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid
CID 167213622
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoic acid
CID 7077354
methyl 5-(diaminomethylideneamino)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 139600682
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
benzyl (3S)-6-(diaminomethylideneamino)-2-oxo-3-(phenylmethoxycarbonylamino)hexanoate
CID 57077082
(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid
CID 175707125

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (CID 137321436) is benzyl N-[(2S)-1-[[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is Cc1c(C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc2ccccc2)c(=O)oc2cc(N)ccc12.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
The InChIKey is GYWGTZATNXDQNJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H39N9O6/c1-17-20-12-11-19(31)15-23(20)45-27(42)24(17)25(40)21(9-5-13-36-28(32)33)38-26(41)22(10-6-14-37-29(34)35)39-30(43)44-16-18-7-3-2-4-8-18/h2-4,7-8,11-12,15,21-22H,5-6,9-10,13-14,16,31H2,1H3,(H,38,41)(H,39,43)(H4,32,33,36)(H4,34,35,37)/t21-,22-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate has a molecular weight of 621.70 g/mol, XLogP of 0.75, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 137321436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).