(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide

C21H29N5O5 — CID 175734994

IUPAC(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide
SMILESCc1cc(=O)oc2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CN)ccc12
InChIInChI=1S/C21H29N5O5/c1-12-9-19(28)31-17-10-14(6-7-15(12)17)25-21(30)16(5-3-4-8-22)26-20(29)13(2)24-18(27)11-23/h6-7,9-10,13,16H,3-5,8,11,22-23H2,1-2H3,(H,24,27)(H,25,30)(H,26,29)/t13-,16-/m0/s1
InChIKeyYSMMZIASIZLBBA-BBRMVZONSA-N
MW431.49 g/mol
LogP0.12
Rot. Bonds10

About (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide

(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide (PubChem CID 175734994) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide
PubChem CID175734994
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide
SMILESCc1cc(=O)oc2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CN)ccc12
InChIInChI=1S/C21H29N5O5/c1-12-9-19(28)31-17-10-14(6-7-15(12)17)25-21(30)16(5-3-4-8-22)26-20(29)13(2)24-18(27)11-23/h6-7,9-10,13,16H,3-5,8,11,22-23H2,1-2H3,(H,24,27)(H,25,30)(H,26,29)/t13-,16-/m0/s1
InChIKeyYSMMZIASIZLBBA-BBRMVZONSA-N
XLogP0.12
TPSA169.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 50.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 88863807
(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 175691460
2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 74319438
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
(2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride
CID 129319301
(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
N-[(2S)-1-[[(2S)-6-amino-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]amino]-1-oxohexan-2-yl]benzamide
CID 175809122
9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride
CID 112758122
9H-fluoren-9-ylmethyl N-[5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride
CID 172882951
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
N-[1-[[6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 10282293

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide (CID 175734994) is (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide is Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CN)ccc12.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide?
The InChIKey is YSMMZIASIZLBBA-BBRMVZONSA-N. The full InChI is InChI=1S/C21H29N5O5/c1-12-9-19(28)31-17-10-14(6-7-15(12)17)25-21(30)16(5-3-4-8-22)26-20(29)13(2)24-18(27)11-23/h6-7,9-10,13,16H,3-5,8,11,22-23H2,1-2H3,(H,24,27)(H,25,30)(H,26,29)/t13-,16-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide?
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide has a molecular weight of 431.49 g/mol, XLogP of 0.12, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide is sourced from PubChem (CID 175734994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).