(2R)-2-[(2S)-butan-2-yl]-4-oxo-5-[3-(2,4,8-trimethyl-6-oxo-3-phenylfuro[2,3-g]chromen-7-yl)propanoylamino]pentanoic acid

C32H35NO7 — CID 164609859

IUPAC(2R)-2-[(2S)-butan-2-yl]-4-oxo-5-[3-(2,4,8-trimethyl-6-oxo-3-phenylfuro[2,3-g]chromen-7-yl)propanoylamino]pentanoic acid
SMILESCC[C@H](C)[C@@H](CC(=O)CNC(=O)CCc1c(C)c2cc3oc(C)c(-c4ccccc4)c3c(C)c2oc1=O)C(=O)O
InChIInChI=1S/C32H35NO7/c1-6-17(2)24(31(36)37)14-22(34)16-33-27(35)13-12-23-18(3)25-15-26-28(19(4)30(25)40-32(23)38)29(20(5)39-26)21-10-8-7-9-11-21/h7-11,15,17,24H,6,12-14,16H2,1-5H3,(H,33,35)(H,36,37)/t17-,24+/m0/s1
InChIKeyAGBRTXBBXDROPQ-BXKMTCNYSA-N
MW545.63 g/mol
LogP5.89
Rot. Bonds11

About (2R)-2-[(2S)-butan-2-yl]-4-oxo-5-[3-(2,4,8-trimethyl-6-oxo-3-phenylfuro[2,3-g]chromen-7-yl)propanoylamino]pentanoic acid

(2R)-2-[(2S)-butan-2-yl]-4-oxo-5-[3-(2,4,8-trimethyl-6-oxo-3-phenylfuro[2,3-g]chromen-7-yl)propanoylamino]pentanoic acid (PubChem CID 164609859) has the molecular formula C32H35NO7 and a molecular weight of 545.63 g/mol. Its IUPAC name is (2R)-2-[(2S)-butan-2-yl]-4-oxo-5-[3-(2,4,8-trimethyl-6-oxo-3-phenylfuro[2,3-g]chromen-7-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S)-butan-2-yl]-4-oxo-5-[3-(2,4,8-trimethyl-6-oxo-3-phenylfuro[2,3-g]chromen-7-yl)propanoylamino]pentanoic acid
PubChem CID164609859
Molecular FormulaC32H35NO7
Molecular Weight545.63 g/mol
Exact Mass545.24
IUPAC Name(2R)-2-[(2S)-butan-2-yl]-4-oxo-5-[3-(2,4,8-trimethyl-6-oxo-3-phenylfuro[2,3-g]chromen-7-yl)propanoylamino]pentanoic acid
SMILESCC[C@H](C)[C@@H](CC(=O)CNC(=O)CCc1c(C)c2cc3oc(C)c(-c4ccccc4)c3c(C)c2oc1=O)C(=O)O
InChIInChI=1S/C32H35NO7/c1-6-17(2)24(31(36)37)14-22(34)16-33-27(35)13-12-23-18(3)25-15-26-28(19(4)30(25)40-32(23)38)29(20(5)39-26)21-10-8-7-9-11-21/h7-11,15,17,24H,6,12-14,16H2,1-5H3,(H,33,35)(H,36,37)/t17-,24+/m0/s1
InChIKeyAGBRTXBBXDROPQ-BXKMTCNYSA-N
XLogP5.89
TPSA126.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2S)-butan-2-yl]-4-oxo-5-[3-(2,4,8-trimethyl-6-oxo-3-phenylfuro[2,3-g]chromen-7-yl)propanoylamino]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-methyl-2-[[2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]acetyl]amino]butanoic acid
CID 124536322
3-methyl-2-[[2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]acetyl]amino]butanoic acid
CID 3720647
3-methyl-2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3559385
2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid
CID 3840770
2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid
CID 3264368
N-cyclopropyl-3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanamide
CID 4967833
(2S)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 6851243
2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid
CID 3800092
3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3828683
(2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid
CID 6351665
5-(carbamoylamino)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3716419
(2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 6851181

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-butan-2-yl]-4-oxo-5-[3-(2,4,8-trimethyl-6-oxo-3-phenylfuro[2,3-g]chromen-7-yl)propanoylamino]pentanoic acid?
The IUPAC name of (2R)-2-[(2S)-butan-2-yl]-4-oxo-5-[3-(2,4,8-trimethyl-6-oxo-3-phenylfuro[2,3-g]chromen-7-yl)propanoylamino]pentanoic acid (CID 164609859) is (2R)-2-[(2S)-butan-2-yl]-4-oxo-5-[3-(2,4,8-trimethyl-6-oxo-3-phenylfuro[2,3-g]chromen-7-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for (2R)-2-[(2S)-butan-2-yl]-4-oxo-5-[3-(2,4,8-trimethyl-6-oxo-3-phenylfuro[2,3-g]chromen-7-yl)propanoylamino]pentanoic acid?
The canonical SMILES for (2R)-2-[(2S)-butan-2-yl]-4-oxo-5-[3-(2,4,8-trimethyl-6-oxo-3-phenylfuro[2,3-g]chromen-7-yl)propanoylamino]pentanoic acid is CC[C@H](C)[C@@H](CC(=O)CNC(=O)CCc1c(C)c2cc3oc(C)c(-c4ccccc4)c3c(C)c2oc1=O)C(=O)O.
What is the InChIKey of (2R)-2-[(2S)-butan-2-yl]-4-oxo-5-[3-(2,4,8-trimethyl-6-oxo-3-phenylfuro[2,3-g]chromen-7-yl)propanoylamino]pentanoic acid?
The InChIKey is AGBRTXBBXDROPQ-BXKMTCNYSA-N. The full InChI is InChI=1S/C32H35NO7/c1-6-17(2)24(31(36)37)14-22(34)16-33-27(35)13-12-23-18(3)25-15-26-28(19(4)30(25)40-32(23)38)29(20(5)39-26)21-10-8-7-9-11-21/h7-11,15,17,24H,6,12-14,16H2,1-5H3,(H,33,35)(H,36,37)/t17-,24+/m0/s1.
What are the key properties of (2R)-2-[(2S)-butan-2-yl]-4-oxo-5-[3-(2,4,8-trimethyl-6-oxo-3-phenylfuro[2,3-g]chromen-7-yl)propanoylamino]pentanoic acid?
(2R)-2-[(2S)-butan-2-yl]-4-oxo-5-[3-(2,4,8-trimethyl-6-oxo-3-phenylfuro[2,3-g]chromen-7-yl)propanoylamino]pentanoic acid has a molecular weight of 545.63 g/mol, XLogP of 5.89, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-butan-2-yl]-4-oxo-5-[3-(2,4,8-trimethyl-6-oxo-3-phenylfuro[2,3-g]chromen-7-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 164609859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).