2-amino-3-phenylpropanoic acid;4-methyl-N-(4-methyl-2-oxochromen-3-yl)-2-oxo-7-(pentylamino)chromene-3-carboxamide

C35H37N3O7 — CID 175353607

IUPAC2-amino-3-phenylpropanoic acid;4-methyl-N-(4-methyl-2-oxochromen-3-yl)-2-oxo-7-(pentylamino)chromene-3-carboxamide
SMILESCCCCCNc1ccc2c(C)c(C(=O)Nc3c(C)c4ccccc4oc3=O)c(=O)oc2c1.NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H26N2O5.C9H11NO2/c1-4-5-8-13-27-17-11-12-19-15(2)22(25(30)33-21(19)14-17)24(29)28-23-16(3)18-9-6-7-10-20(18)32-26(23)31;10-8(9(11)12)6-7-4-2-1-3-5-7/h6-7,9-12,14,27H,4-5,8,13H2,1-3H3,(H,28,29);1-5,8H,6,10H2,(H,11,12)
InChIKeyMILDTPJTQDTHAL-UHFFFAOYSA-N
MW611.70 g/mol
LogP6.01
Rot. Bonds10

About 2-amino-3-phenylpropanoic acid;4-methyl-N-(4-methyl-2-oxochromen-3-yl)-2-oxo-7-(pentylamino)chromene-3-carboxamide

2-amino-3-phenylpropanoic acid;4-methyl-N-(4-methyl-2-oxochromen-3-yl)-2-oxo-7-(pentylamino)chromene-3-carboxamide (PubChem CID 175353607) has the molecular formula C35H37N3O7 and a molecular weight of 611.70 g/mol. Its IUPAC name is 2-amino-3-phenylpropanoic acid;4-methyl-N-(4-methyl-2-oxochromen-3-yl)-2-oxo-7-(pentylamino)chromene-3-carboxamide.

Molecular Properties

Compound Name2-amino-3-phenylpropanoic acid;4-methyl-N-(4-methyl-2-oxochromen-3-yl)-2-oxo-7-(pentylamino)chromene-3-carboxamide
PubChem CID175353607
Molecular FormulaC35H37N3O7
Molecular Weight611.70 g/mol
Exact Mass611.26
IUPAC Name2-amino-3-phenylpropanoic acid;4-methyl-N-(4-methyl-2-oxochromen-3-yl)-2-oxo-7-(pentylamino)chromene-3-carboxamide
SMILESCCCCCNc1ccc2c(C)c(C(=O)Nc3c(C)c4ccccc4oc3=O)c(=O)oc2c1.NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H26N2O5.C9H11NO2/c1-4-5-8-13-27-17-11-12-19-15(2)22(25(30)33-21(19)14-17)24(29)28-23-16(3)18-9-6-7-10-20(18)32-26(23)31;10-8(9(11)12)6-7-4-2-1-3-5-7/h6-7,9-12,14,27H,4-5,8,13H2,1-3H3,(H,28,29);1-5,8H,6,10H2,(H,11,12)
InChIKeyMILDTPJTQDTHAL-UHFFFAOYSA-N
XLogP6.01
TPSA164.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

(S)-6-acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide
CID 10460379
(S)-Benzyl (6-acetamido-1-((4-methyl-2-oxo-2H-chromen-7-yl)amino)-1-oxohexan-2-yl)carbamate
CID 10435243
4-[[7-(Diethylamino)-2-oxochromen-3-yl]amino]-4-oxobutanoic acid
CID 3243384
Z-Leu-Leu-Glu-AMC
CID 25108642
N-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-phenylpropanamide
CID 155169563
Succinyl-leucyl-leucyl-valyl-tyrosyl-methylcoumarinamide
CID 10234210
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide
CID 125187
(2R)-N-[(2S)-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-1-oxopentan-2-yl]-1-[(2S)-2-[[(2R)-2-[[(2R,3S)-3-hydroxy-2-[[(2S)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 44427851
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 71454020
N-[1-[[cyano(methyl)amino]-methylcarbamoyl]cyclohexyl]-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 71459429
Ac-Lys-AMC
CID 15816975
Fmoc-Lys(DMACA)-OH
CID 138376147

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenylpropanoic acid;4-methyl-N-(4-methyl-2-oxochromen-3-yl)-2-oxo-7-(pentylamino)chromene-3-carboxamide?
The IUPAC name of 2-amino-3-phenylpropanoic acid;4-methyl-N-(4-methyl-2-oxochromen-3-yl)-2-oxo-7-(pentylamino)chromene-3-carboxamide (CID 175353607) is 2-amino-3-phenylpropanoic acid;4-methyl-N-(4-methyl-2-oxochromen-3-yl)-2-oxo-7-(pentylamino)chromene-3-carboxamide.
What is the SMILES notation for 2-amino-3-phenylpropanoic acid;4-methyl-N-(4-methyl-2-oxochromen-3-yl)-2-oxo-7-(pentylamino)chromene-3-carboxamide?
The canonical SMILES for 2-amino-3-phenylpropanoic acid;4-methyl-N-(4-methyl-2-oxochromen-3-yl)-2-oxo-7-(pentylamino)chromene-3-carboxamide is CCCCCNc1ccc2c(C)c(C(=O)Nc3c(C)c4ccccc4oc3=O)c(=O)oc2c1.NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-3-phenylpropanoic acid;4-methyl-N-(4-methyl-2-oxochromen-3-yl)-2-oxo-7-(pentylamino)chromene-3-carboxamide?
The InChIKey is MILDTPJTQDTHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5.C9H11NO2/c1-4-5-8-13-27-17-11-12-19-15(2)22(25(30)33-21(19)14-17)24(29)28-23-16(3)18-9-6-7-10-20(18)32-26(23)31;10-8(9(11)12)6-7-4-2-1-3-5-7/h6-7,9-12,14,27H,4-5,8,13H2,1-3H3,(H,28,29);1-5,8H,6,10H2,(H,11,12).
What are the key properties of 2-amino-3-phenylpropanoic acid;4-methyl-N-(4-methyl-2-oxochromen-3-yl)-2-oxo-7-(pentylamino)chromene-3-carboxamide?
2-amino-3-phenylpropanoic acid;4-methyl-N-(4-methyl-2-oxochromen-3-yl)-2-oxo-7-(pentylamino)chromene-3-carboxamide has a molecular weight of 611.70 g/mol, XLogP of 6.01, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenylpropanoic acid;4-methyl-N-(4-methyl-2-oxochromen-3-yl)-2-oxo-7-(pentylamino)chromene-3-carboxamide is sourced from PubChem (CID 175353607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).