N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-7-(methoxymethoxy)-3-methyl-4-oxochromene-2-carboxamide

C30H30N2O7 — CID 170457534

IUPACN-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-7-(methoxymethoxy)-3-methyl-4-oxochromene-2-carboxamide
SMILESCOCOc1ccc2c(=O)c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(O)C(=O)NCc3ccccc3)oc2c1
InChIInChI=1S/C30H30N2O7/c1-19-26(33)23-14-13-22(38-18-37-2)16-25(23)39-28(19)30(36)32-24(15-20-9-5-3-6-10-20)27(34)29(35)31-17-21-11-7-4-8-12-21/h3-14,16,24,27,34H,15,17-18H2,1-2H3,(H,31,35)(H,32,36)/t24-,27?/m0/s1
InChIKeyRXYOGOWCCGDZDE-BXXZMZEQSA-N
MW530.58 g/mol
LogP3.10
Rot. Bonds11

About N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-7-(methoxymethoxy)-3-methyl-4-oxochromene-2-carboxamide

N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-7-(methoxymethoxy)-3-methyl-4-oxochromene-2-carboxamide (PubChem CID 170457534) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-7-(methoxymethoxy)-3-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-7-(methoxymethoxy)-3-methyl-4-oxochromene-2-carboxamide
PubChem CID170457534
Molecular FormulaC30H30N2O7
Molecular Weight530.58 g/mol
Exact Mass530.21
IUPAC NameN-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-7-(methoxymethoxy)-3-methyl-4-oxochromene-2-carboxamide
SMILESCOCOc1ccc2c(=O)c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(O)C(=O)NCc3ccccc3)oc2c1
InChIInChI=1S/C30H30N2O7/c1-19-26(33)23-14-13-22(38-18-37-2)16-25(23)39-28(19)30(36)32-24(15-20-9-5-3-6-10-20)27(34)29(35)31-17-21-11-7-4-8-12-21/h3-14,16,24,27,34H,15,17-18H2,1-2H3,(H,31,35)(H,32,36)/t24-,27?/m0/s1
InChIKeyRXYOGOWCCGDZDE-BXXZMZEQSA-N
XLogP3.10
TPSA127.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
CID 142682866
N-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-ethyl-4-oxochromene-2-carboxamide
CID 142682865
[(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid
CID 70204739
N-[4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxo-1H-quinoline-2-carboxamide
CID 166624522
(2E)-N-[(3S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[3,4-bis(methoxymethoxy)phenyl]methylidene]butanamide
CID 142710777
[1-(benzylamino)-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 24557428
[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(propylamino)butan-2-yl]carbamic acid
CID 90717635
N-[(2S)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide
CID 42597317
6-methoxy-3-methyl-N-[(2R)-1-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide
CID 51597055
N-benzyl-2-(6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 171617266
N-benzyl-2-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxyacetamide
CID 1193132
(2R,3S)-3-amino-2-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylbutanamide
CID 142702802

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-7-(methoxymethoxy)-3-methyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-7-(methoxymethoxy)-3-methyl-4-oxochromene-2-carboxamide (CID 170457534) is N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-7-(methoxymethoxy)-3-methyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-7-(methoxymethoxy)-3-methyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-7-(methoxymethoxy)-3-methyl-4-oxochromene-2-carboxamide is COCOc1ccc2c(=O)c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(O)C(=O)NCc3ccccc3)oc2c1.
What is the InChIKey of N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-7-(methoxymethoxy)-3-methyl-4-oxochromene-2-carboxamide?
The InChIKey is RXYOGOWCCGDZDE-BXXZMZEQSA-N. The full InChI is InChI=1S/C30H30N2O7/c1-19-26(33)23-14-13-22(38-18-37-2)16-25(23)39-28(19)30(36)32-24(15-20-9-5-3-6-10-20)27(34)29(35)31-17-21-11-7-4-8-12-21/h3-14,16,24,27,34H,15,17-18H2,1-2H3,(H,31,35)(H,32,36)/t24-,27?/m0/s1.
What are the key properties of N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-7-(methoxymethoxy)-3-methyl-4-oxochromene-2-carboxamide?
N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-7-(methoxymethoxy)-3-methyl-4-oxochromene-2-carboxamide has a molecular weight of 530.58 g/mol, XLogP of 3.10, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-7-(methoxymethoxy)-3-methyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 170457534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).