N-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-ethyl-4-oxochromene-2-carboxamide

C29H28N2O5 — CID 142682865

IUPACN-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-ethyl-4-oxochromene-2-carboxamide
SMILESCCc1c(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(=O)NCc2ccccc2)oc2ccccc2c1=O
InChIInChI=1S/C29H28N2O5/c1-2-21-25(32)22-15-9-10-16-24(22)36-27(21)29(35)31-23(17-19-11-5-3-6-12-19)26(33)28(34)30-18-20-13-7-4-8-14-20/h3-16,23,26,33H,2,17-18H2,1H3,(H,30,34)(H,31,35)/t23-,26+/m0/s1
InChIKeyAVLYNUZUXFIVHN-JYFHCDHNSA-N
MW484.55 g/mol
LogP3.37
Rot. Bonds9

About N-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-ethyl-4-oxochromene-2-carboxamide

N-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-ethyl-4-oxochromene-2-carboxamide (PubChem CID 142682865) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is N-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-ethyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-ethyl-4-oxochromene-2-carboxamide
PubChem CID142682865
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC NameN-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-ethyl-4-oxochromene-2-carboxamide
SMILESCCc1c(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(=O)NCc2ccccc2)oc2ccccc2c1=O
InChIInChI=1S/C29H28N2O5/c1-2-21-25(32)22-15-9-10-16-24(22)36-27(21)29(35)31-23(17-19-11-5-3-6-12-19)26(33)28(34)30-18-20-13-7-4-8-14-20/h3-16,23,26,33H,2,17-18H2,1H3,(H,30,34)(H,31,35)/t23-,26+/m0/s1
InChIKeyAVLYNUZUXFIVHN-JYFHCDHNSA-N
XLogP3.37
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-ethyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-ethyl-4-oxochromene-2-carboxamide (CID 142682865) is N-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-ethyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-ethyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-ethyl-4-oxochromene-2-carboxamide is CCc1c(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(=O)NCc2ccccc2)oc2ccccc2c1=O.
What is the InChIKey of N-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-ethyl-4-oxochromene-2-carboxamide?
The InChIKey is AVLYNUZUXFIVHN-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-2-21-25(32)22-15-9-10-16-24(22)36-27(21)29(35)31-23(17-19-11-5-3-6-12-19)26(33)28(34)30-18-20-13-7-4-8-14-20/h3-16,23,26,33H,2,17-18H2,1H3,(H,30,34)(H,31,35)/t23-,26+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-ethyl-4-oxochromene-2-carboxamide?
N-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-ethyl-4-oxochromene-2-carboxamide has a molecular weight of 484.55 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-ethyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 142682865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).