(3R,4R,5S)-4-acetamido-5-amino-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide

C25H36N4O4 — CID 118722033

IUPAC(3R,4R,5S)-4-acetamido-5-amino-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NOCCCc2cc3ccccc3[nH]2)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C25H36N4O4/c1-4-20(5-2)33-23-15-18(14-21(26)24(23)27-16(3)30)25(31)29-32-12-8-10-19-13-17-9-6-7-11-22(17)28-19/h6-7,9,11,13,15,20-21,23-24,28H,4-5,8,10,12,14,26H2,1-3H3,(H,27,30)(H,29,31)/t21-,23+,24+/m0/s1
InChIKeyNVEHHLIUGKSLBV-QPTUXGOLSA-N
MW456.59 g/mol
LogP2.88
Rot. Bonds11

About (3R,4R,5S)-4-acetamido-5-amino-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide

(3R,4R,5S)-4-acetamido-5-amino-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide (PubChem CID 118722033) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide
PubChem CID118722033
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NOCCCc2cc3ccccc3[nH]2)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C25H36N4O4/c1-4-20(5-2)33-23-15-18(14-21(26)24(23)27-16(3)30)25(31)29-32-12-8-10-19-13-17-9-6-7-11-22(17)28-19/h6-7,9,11,13,15,20-21,23-24,28H,4-5,8,10,12,14,26H2,1-3H3,(H,27,30)(H,29,31)/t21-,23+,24+/m0/s1
InChIKeyNVEHHLIUGKSLBV-QPTUXGOLSA-N
XLogP2.88
TPSA118.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide (CID 118722033) is (3R,4R,5S)-4-acetamido-5-amino-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide is CCC(CC)O[C@@H]1C=C(C(=O)NOCCCc2cc3ccccc3[nH]2)C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide?
The InChIKey is NVEHHLIUGKSLBV-QPTUXGOLSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-4-20(5-2)33-23-15-18(14-21(26)24(23)27-16(3)30)25(31)29-32-12-8-10-19-13-17-9-6-7-11-22(17)28-19/h6-7,9,11,13,15,20-21,23-24,28H,4-5,8,10,12,14,26H2,1-3H3,(H,27,30)(H,29,31)/t21-,23+,24+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide?
(3R,4R,5S)-4-acetamido-5-amino-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 2.88, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-amino-N-[3-(1H-indol-2-yl)propoxy]-3-pentan-3-yloxycyclohexene-1-carboxamide is sourced from PubChem (CID 118722033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).