N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(3,5-dimethoxyphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide

C27H33N5O8 — CID 3799608

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

N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(3,5-dimethoxyphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide (PubChem CID 3799608) has the molecular formula C27H33N5O8 and a molecular weight of 555.59 g/mol. Its IUPAC name is N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(3,5-dimethoxyphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(3,5-dimethoxyphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
• PubChem CID: 3799608
• Molecular Formula: C27H33N5O8
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.23
• IUPAC Name: N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(3,5-dimethoxyphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
• SMILES: COc1cc(NC(=O)NC2CC(O)(C(=O)NC(Cc3c[nH]c4ccccc34)C(N)=O)CC(O)C2O)cc(OC)c1
• InChI: InChI=1S/C27H33N5O8/c1-39-16-8-15(9-17(10-16)40-2)30-26(37)32-21-11-27(38,12-22(33)23(21)34)25(36)31-20(24(28)35)7-14-13-29-19-6-4-3-5-18(14)19/h3-6,8-10,13,20-23,29,33-34,38H,7,11-12H2,1-2H3,(H2,28,35)(H,31,36)(H2,30,32,37)
• InChIKey: WHPQOQPXGOTNGD-UHFFFAOYSA-N
• XLogP: 0.13
• TPSA: 208.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(3,5-dimethoxyphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide (CID 3799608) is N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(3,5-dimethoxyphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide.

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

The canonical SMILES for N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(3,5-dimethoxyphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide is COc1cc(NC(=O)NC2CC(O)(C(=O)NC(Cc3c[nH]c4ccccc34)C(N)=O)CC(O)C2O)cc(OC)c1.

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

The InChIKey is WHPQOQPXGOTNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O8/c1-39-16-8-15(9-17(10-16)40-2)30-26(37)32-21-11-27(38,12-22(33)23(21)34)25(36)31-20(24(28)35)7-14-13-29-19-6-4-3-5-18(14)19/h3-6,8-10,13,20-23,29,33-34,38H,7,11-12H2,1-2H3,(H2,28,35)(H,31,36)(H2,30,32,37).

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

N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(3,5-dimethoxyphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide has a molecular weight of 555.59 g/mol, XLogP of 0.13, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(3,5-dimethoxyphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 3799608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).