(3R,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxycyclohexene-1-carboxamide

C27H29N5O6 — CID 11912276

About (3R,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxycyclohexene-1-carboxamide

(3R,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxycyclohexene-1-carboxamide (PubChem CID 11912276) has the molecular formula C27H29N5O6 and a molecular weight of 519.56 g/mol. Its IUPAC name is (3R,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxycyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3R,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxycyclohexene-1-carboxamide
• PubChem CID: 11912276
• Molecular Formula: C27H29N5O6
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.21
• IUPAC Name: (3R,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxycyclohexene-1-carboxamide
• SMILES: CC(=O)c1cccc(NC(=O)N[C@@H]2C=C(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(N)=O)C[C@@H](O)[C@@H]2O)c1
• InChI: InChI=1S/C27H29N5O6/c1-14(33)15-5-4-6-18(9-15)30-27(38)32-21-10-16(12-23(34)24(21)35)26(37)31-22(25(28)36)11-17-13-29-20-8-3-2-7-19(17)20/h2-10,13,21-24,29,34-35H,11-12H2,1H3,(H2,28,36)(H,31,37)(H2,30,32,38)/t21-,22-,23-,24-/m1/s1
• InChIKey: JZADNBFAIANZCB-MOUTVQLLSA-N
• XLogP: 1.13
• TPSA: 186.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxycyclohexene-1-carboxamide?

The IUPAC name of (3R,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxycyclohexene-1-carboxamide (CID 11912276) is (3R,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxycyclohexene-1-carboxamide.

What is the SMILES notation for (3R,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxycyclohexene-1-carboxamide?

The canonical SMILES for (3R,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxycyclohexene-1-carboxamide is CC(=O)c1cccc(NC(=O)N[C@@H]2C=C(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(N)=O)C[C@@H](O)[C@@H]2O)c1.

What is the InChIKey of (3R,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxycyclohexene-1-carboxamide?

The InChIKey is JZADNBFAIANZCB-MOUTVQLLSA-N. The full InChI is InChI=1S/C27H29N5O6/c1-14(33)15-5-4-6-18(9-15)30-27(38)32-21-10-16(12-23(34)24(21)35)26(37)31-22(25(28)36)11-17-13-29-20-8-3-2-7-19(17)20/h2-10,13,21-24,29,34-35H,11-12H2,1H3,(H2,28,36)(H,31,37)(H2,30,32,38)/t21-,22-,23-,24-/m1/s1.

What are the key properties of (3R,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxycyclohexene-1-carboxamide?

(3R,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxycyclohexene-1-carboxamide has a molecular weight of 519.56 g/mol, XLogP of 1.13, 8 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxycyclohexene-1-carboxamide is sourced from PubChem (CID 11912276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).