N-[(2S)-2,6-diaminohexanoyl]-4-methyl-2-oxochromene-7-carboxamide

C17H21N3O4 — CID 11294835

IUPACN-[(2S)-2,6-diaminohexanoyl]-4-methyl-2-oxochromene-7-carboxamide
SMILESCc1cc(=O)oc2cc(C(=O)NC(=O)[C@@H](N)CCCCN)ccc12
InChIInChI=1S/C17H21N3O4/c1-10-8-15(21)24-14-9-11(5-6-12(10)14)16(22)20-17(23)13(19)4-2-3-7-18/h5-6,8-9,13H,2-4,7,18-19H2,1H3,(H,20,22,23)/t13-/m0/s1
InChIKeyBSPXBDPSNOTOPS-ZDUSSCGKSA-N
MW331.37 g/mol
LogP0.81
Rot. Bonds6

About N-[(2S)-2,6-diaminohexanoyl]-4-methyl-2-oxochromene-7-carboxamide

N-[(2S)-2,6-diaminohexanoyl]-4-methyl-2-oxochromene-7-carboxamide (PubChem CID 11294835) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is N-[(2S)-2,6-diaminohexanoyl]-4-methyl-2-oxochromene-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2,6-diaminohexanoyl]-4-methyl-2-oxochromene-7-carboxamide
PubChem CID11294835
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC NameN-[(2S)-2,6-diaminohexanoyl]-4-methyl-2-oxochromene-7-carboxamide
SMILESCc1cc(=O)oc2cc(C(=O)NC(=O)[C@@H](N)CCCCN)ccc12
InChIInChI=1S/C17H21N3O4/c1-10-8-15(21)24-14-9-11(5-6-12(10)14)16(22)20-17(23)13(19)4-2-3-7-18/h5-6,8-9,13H,2-4,7,18-19H2,1H3,(H,20,22,23)/t13-/m0/s1
InChIKeyBSPXBDPSNOTOPS-ZDUSSCGKSA-N
XLogP0.81
TPSA128.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 74319438
(2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride
CID 129319301
(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide
CID 71774819
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 175734994
N-(2-aminoethyl)-4-[(4-methyl-2-oxochromen-7-yl)diazenyl]benzamide
CID 176902335
2-amino-4-methyl-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 5141464
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid;7-amino-4-methylchromen-2-one
CID 87702884
N-[2-(4-hydroxyphenyl)ethyl]-4-methyl-2-oxochromene-7-carboxamide
CID 155169638
tert-butyl N-[N'-[(4S)-4-amino-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 112758124
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 88863807
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
(2S)-2,6-diaminohexanoic acid;2-(7-methoxy-2-oxochromen-4-yl)acetic acid
CID 161200338

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2,6-diaminohexanoyl]-4-methyl-2-oxochromene-7-carboxamide?
The IUPAC name of N-[(2S)-2,6-diaminohexanoyl]-4-methyl-2-oxochromene-7-carboxamide (CID 11294835) is N-[(2S)-2,6-diaminohexanoyl]-4-methyl-2-oxochromene-7-carboxamide.
What is the SMILES notation for N-[(2S)-2,6-diaminohexanoyl]-4-methyl-2-oxochromene-7-carboxamide?
The canonical SMILES for N-[(2S)-2,6-diaminohexanoyl]-4-methyl-2-oxochromene-7-carboxamide is Cc1cc(=O)oc2cc(C(=O)NC(=O)[C@@H](N)CCCCN)ccc12.
What is the InChIKey of N-[(2S)-2,6-diaminohexanoyl]-4-methyl-2-oxochromene-7-carboxamide?
The InChIKey is BSPXBDPSNOTOPS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-10-8-15(21)24-14-9-11(5-6-12(10)14)16(22)20-17(23)13(19)4-2-3-7-18/h5-6,8-9,13H,2-4,7,18-19H2,1H3,(H,20,22,23)/t13-/m0/s1.
What are the key properties of N-[(2S)-2,6-diaminohexanoyl]-4-methyl-2-oxochromene-7-carboxamide?
N-[(2S)-2,6-diaminohexanoyl]-4-methyl-2-oxochromene-7-carboxamide has a molecular weight of 331.37 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2,6-diaminohexanoyl]-4-methyl-2-oxochromene-7-carboxamide is sourced from PubChem (CID 11294835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).