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

C24H27N5O5 — CID 18606562

IUPACbenzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-3-yl)carbamate
SMILESCc1c(N(C(=O)OCc2ccccc2)C(=O)[C@@H](N)CCCN=C(N)N)c(=O)oc2ccccc12
InChIInChI=1S/C24H27N5O5/c1-15-17-10-5-6-12-19(17)34-22(31)20(15)29(21(30)18(25)11-7-13-28-23(26)27)24(32)33-14-16-8-3-2-4-9-16/h2-6,8-10,12,18H,7,11,13-14,25H2,1H3,(H4,26,27,28)/t18-/m0/s1
InChIKeyXBDNPOIYQYSGNX-SFHVURJKSA-N
MW465.51 g/mol
LogP2.15
Rot. Bonds8

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

benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-3-yl)carbamate (PubChem CID 18606562) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-3-yl)carbamate
PubChem CID18606562
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Namebenzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-3-yl)carbamate
SMILESCc1c(N(C(=O)OCc2ccccc2)C(=O)[C@@H](N)CCCN=C(N)N)c(=O)oc2ccccc12
InChIInChI=1S/C24H27N5O5/c1-15-17-10-5-6-12-19(17)34-22(31)20(15)29(21(30)18(25)11-7-13-28-23(26)27)24(32)33-14-16-8-3-2-4-9-16/h2-6,8-10,12,18H,7,11,13-14,25H2,1H3,(H4,26,27,28)/t18-/m0/s1
InChIKeyXBDNPOIYQYSGNX-SFHVURJKSA-N
XLogP2.15
TPSA167.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-7-yl)carbamate
CID 18600623
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
benzyl N-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 88596469
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
(2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid
CID 92977571
2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[(3-hydroxyphenyl)methyl]pentanamide
CID 18357175
dibenzyl 2-[[2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]amino]butanedioate
CID 175015537
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2-amino-3-phenylpropanoic acid)
CID 174364959
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 175151550
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22856246
benzyl (3S)-6-(diaminomethylideneamino)-2-oxo-3-(phenylmethoxycarbonylamino)hexanoate
CID 57077082
phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 139830278

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-3-yl)carbamate?
The IUPAC name of benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-3-yl)carbamate (CID 18606562) is benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-3-yl)carbamate.
What is the SMILES notation for benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-3-yl)carbamate?
The canonical SMILES for benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-3-yl)carbamate is Cc1c(N(C(=O)OCc2ccccc2)C(=O)[C@@H](N)CCCN=C(N)N)c(=O)oc2ccccc12.
What is the InChIKey of benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-3-yl)carbamate?
The InChIKey is XBDNPOIYQYSGNX-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-15-17-10-5-6-12-19(17)34-22(31)20(15)29(21(30)18(25)11-7-13-28-23(26)27)24(32)33-14-16-8-3-2-4-9-16/h2-6,8-10,12,18H,7,11,13-14,25H2,1H3,(H4,26,27,28)/t18-/m0/s1.
What are the key properties of benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-3-yl)carbamate?
benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-3-yl)carbamate has a molecular weight of 465.51 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-3-yl)carbamate is sourced from PubChem (CID 18606562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).