(3R,4R,5S)-4-acetamido-5-[(2-methylpropylamino)carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid

C19H34N4O5 — CID 164616658

IUPAC(3R,4R,5S)-4-acetamido-5-[(2-methylpropylamino)carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNCC(C)C)[C@H]1NC(C)=O
InChIInChI=1S/C19H34N4O5/c1-6-14(7-2)28-16-9-13(18(25)26)8-15(17(16)21-12(5)24)22-19(27)23-20-10-11(3)4/h9,11,14-17,20H,6-8,10H2,1-5H3,(H,21,24)(H,25,26)(H2,22,23,27)/t15-,16+,17+/m0/s1
InChIKeyJCMANAXHMPZQBG-GVDBMIGSSA-N
MW398.50 g/mol
LogP1.31
Rot. Bonds10

About (3R,4R,5S)-4-acetamido-5-[(2-methylpropylamino)carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-[(2-methylpropylamino)carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 164616658) has the molecular formula C19H34N4O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-[(2-methylpropylamino)carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-[(2-methylpropylamino)carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID164616658
Molecular FormulaC19H34N4O5
Molecular Weight398.50 g/mol
Exact Mass398.25
IUPAC Name(3R,4R,5S)-4-acetamido-5-[(2-methylpropylamino)carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNCC(C)C)[C@H]1NC(C)=O
InChIInChI=1S/C19H34N4O5/c1-6-14(7-2)28-16-9-13(18(25)26)8-15(17(16)21-12(5)24)22-19(27)23-20-10-11(3)4/h9,11,14-17,20H,6-8,10H2,1-5H3,(H,21,24)(H,25,26)(H2,22,23,27)/t15-,16+,17+/m0/s1
InChIKeyJCMANAXHMPZQBG-GVDBMIGSSA-N
XLogP1.31
TPSA128.79 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(2-methylpropylamino)carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-[(2-methylpropylamino)carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 164616658) is (3R,4R,5S)-4-acetamido-5-[(2-methylpropylamino)carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-[(2-methylpropylamino)carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-[(2-methylpropylamino)carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNCC(C)C)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-[(2-methylpropylamino)carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is JCMANAXHMPZQBG-GVDBMIGSSA-N. The full InChI is InChI=1S/C19H34N4O5/c1-6-14(7-2)28-16-9-13(18(25)26)8-15(17(16)21-12(5)24)22-19(27)23-20-10-11(3)4/h9,11,14-17,20H,6-8,10H2,1-5H3,(H,21,24)(H,25,26)(H2,22,23,27)/t15-,16+,17+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-[(2-methylpropylamino)carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-[(2-methylpropylamino)carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 398.50 g/mol, XLogP of 1.31, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-[(2-methylpropylamino)carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 164616658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).