(2R)-2-phenyl-2-[[(2R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carbonyl]amino]acetic acid

C30H30N2O7 — CID 95372868

IUPAC(2R)-2-phenyl-2-[[(2R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carbonyl]amino]acetic acid
SMILESCc1oc2cc3oc(=O)c(CC(=O)N4CCCC[C@@H]4C(=O)N[C@@H](C(=O)O)c4ccccc4)c(C)c3cc2c1C
InChIInChI=1S/C30H30N2O7/c1-16-18(3)38-24-15-25-21(13-20(16)24)17(2)22(30(37)39-25)14-26(33)32-12-8-7-11-23(32)28(34)31-27(29(35)36)19-9-5-4-6-10-19/h4-6,9-10,13,15,23,27H,7-8,11-12,14H2,1-3H3,(H,31,34)(H,35,36)/t23-,27-/m1/s1
InChIKeyXSQDFTOCAQDWBZ-YIXXDRMTSA-N
MW530.58 g/mol
LogP4.33
Rot. Bonds6

About (2R)-2-phenyl-2-[[(2R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carbonyl]amino]acetic acid

(2R)-2-phenyl-2-[[(2R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carbonyl]amino]acetic acid (PubChem CID 95372868) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is (2R)-2-phenyl-2-[[(2R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name(2R)-2-phenyl-2-[[(2R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carbonyl]amino]acetic acid
PubChem CID95372868
Molecular FormulaC30H30N2O7
Molecular Weight530.58 g/mol
Exact Mass530.21
IUPAC Name(2R)-2-phenyl-2-[[(2R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carbonyl]amino]acetic acid
SMILESCc1oc2cc3oc(=O)c(CC(=O)N4CCCC[C@@H]4C(=O)N[C@@H](C(=O)O)c4ccccc4)c(C)c3cc2c1C
InChIInChI=1S/C30H30N2O7/c1-16-18(3)38-24-15-25-21(13-20(16)24)17(2)22(30(37)39-25)14-26(33)32-12-8-7-11-23(32)28(34)31-27(29(35)36)19-9-5-4-6-10-19/h4-6,9-10,13,15,23,27H,7-8,11-12,14H2,1-3H3,(H,31,34)(H,35,36)/t23-,27-/m1/s1
InChIKeyXSQDFTOCAQDWBZ-YIXXDRMTSA-N
XLogP4.33
TPSA130.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 3719695
1-[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]piperidine-2-carboxylic acid
CID 4593784
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 124682814
2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid
CID 4594138
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3836885
1-[2-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carboxylic acid
CID 4266891
N-cyclopropyl-2-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide
CID 4869641
(2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylate
CID 7002032
1-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-2-carboxylic acid
CID 3840295
(2R)-2-[[2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-2-phenylacetic acid
CID 6352026
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 40816335
(1S,9S)-11-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163083183

Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenyl-2-[[(2R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carbonyl]amino]acetic acid?
The IUPAC name of (2R)-2-phenyl-2-[[(2R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carbonyl]amino]acetic acid (CID 95372868) is (2R)-2-phenyl-2-[[(2R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for (2R)-2-phenyl-2-[[(2R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for (2R)-2-phenyl-2-[[(2R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carbonyl]amino]acetic acid is Cc1oc2cc3oc(=O)c(CC(=O)N4CCCC[C@@H]4C(=O)N[C@@H](C(=O)O)c4ccccc4)c(C)c3cc2c1C.
What is the InChIKey of (2R)-2-phenyl-2-[[(2R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carbonyl]amino]acetic acid?
The InChIKey is XSQDFTOCAQDWBZ-YIXXDRMTSA-N. The full InChI is InChI=1S/C30H30N2O7/c1-16-18(3)38-24-15-25-21(13-20(16)24)17(2)22(30(37)39-25)14-26(33)32-12-8-7-11-23(32)28(34)31-27(29(35)36)19-9-5-4-6-10-19/h4-6,9-10,13,15,23,27H,7-8,11-12,14H2,1-3H3,(H,31,34)(H,35,36)/t23-,27-/m1/s1.
What are the key properties of (2R)-2-phenyl-2-[[(2R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carbonyl]amino]acetic acid?
(2R)-2-phenyl-2-[[(2R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carbonyl]amino]acetic acid has a molecular weight of 530.58 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenyl-2-[[(2R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 95372868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).