5-(carbamoylamino)-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid

C23H27N3O7 — CID 71950305

IUPAC5-(carbamoylamino)-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
SMILESCc1coc2c(C)c3oc(=O)c(CCC(=O)NC(CCCNC(N)=O)C(=O)O)c(C)c3cc12
InChIInChI=1S/C23H27N3O7/c1-11-10-32-19-13(3)20-16(9-15(11)19)12(2)14(22(30)33-20)6-7-18(27)26-17(21(28)29)5-4-8-25-23(24)31/h9-10,17H,4-8H2,1-3H3,(H,26,27)(H,28,29)(H3,24,25,31)
InChIKeyBFFIPTIWWCNIIO-UHFFFAOYSA-N
MW457.48 g/mol
LogP2.41
Rot. Bonds9

About 5-(carbamoylamino)-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid

5-(carbamoylamino)-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid (PubChem CID 71950305) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is 5-(carbamoylamino)-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name5-(carbamoylamino)-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
PubChem CID71950305
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Name5-(carbamoylamino)-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
SMILESCc1coc2c(C)c3oc(=O)c(CCC(=O)NC(CCCNC(N)=O)C(=O)O)c(C)c3cc12
InChIInChI=1S/C23H27N3O7/c1-11-10-32-19-13(3)20-16(9-15(11)19)12(2)14(22(30)33-20)6-7-18(27)26-17(21(28)29)5-4-8-25-23(24)31/h9-10,17H,4-8H2,1-3H3,(H,26,27)(H,28,29)(H3,24,25,31)
InChIKeyBFFIPTIWWCNIIO-UHFFFAOYSA-N
XLogP2.41
TPSA164.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

5-(carbamoylamino)-2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3823244
4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3276801
(2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid
CID 6851429
5-(carbamoylamino)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3716419
4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3715407
3-benzylsulfanyl-2-[2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoylamino]propanoic acid
CID 73399849
2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid
CID 3840770
N-[(2-chlorophenyl)methyl]-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 23606095
N-(furan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 4965369
2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid
CID 3800092
N-(oxolan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 43912877
2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3762348

Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid?
The IUPAC name of 5-(carbamoylamino)-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid (CID 71950305) is 5-(carbamoylamino)-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for 5-(carbamoylamino)-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid?
The canonical SMILES for 5-(carbamoylamino)-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid is Cc1coc2c(C)c3oc(=O)c(CCC(=O)NC(CCCNC(N)=O)C(=O)O)c(C)c3cc12.
What is the InChIKey of 5-(carbamoylamino)-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid?
The InChIKey is BFFIPTIWWCNIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7/c1-11-10-32-19-13(3)20-16(9-15(11)19)12(2)14(22(30)33-20)6-7-18(27)26-17(21(28)29)5-4-8-25-23(24)31/h9-10,17H,4-8H2,1-3H3,(H,26,27)(H,28,29)(H3,24,25,31).
What are the key properties of 5-(carbamoylamino)-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid?
5-(carbamoylamino)-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid has a molecular weight of 457.48 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamoylamino)-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 71950305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).