(3R,4R,5S)-4-acetamido-5-[carbamimidoyl(2-ethylbutyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid

C21H38N4O4 — CID 118716492

IUPAC(3R,4R,5S)-4-acetamido-5-[carbamimidoyl(2-ethylbutyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILES[H]/N=C(\N)N(CC(CC)CC)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIInChI=1S/C21H38N4O4/c1-6-14(7-2)12-25(21(22)23)17-10-15(20(27)28)11-18(19(17)24-13(5)26)29-16(8-3)9-4/h11,14,16-19H,6-10,12H2,1-5H3,(H3,22,23)(H,24,26)(H,27,28)/t17-,18+,19+/m0/s1
InChIKeyYZOJCRLYJDNFSE-IPMKNSEASA-N
MW410.56 g/mol
LogP2.48
Rot. Bonds11

About (3R,4R,5S)-4-acetamido-5-[carbamimidoyl(2-ethylbutyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-[carbamimidoyl(2-ethylbutyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 118716492) has the molecular formula C21H38N4O4 and a molecular weight of 410.56 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-[carbamimidoyl(2-ethylbutyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-[carbamimidoyl(2-ethylbutyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID118716492
Molecular FormulaC21H38N4O4
Molecular Weight410.56 g/mol
Exact Mass410.29
IUPAC Name(3R,4R,5S)-4-acetamido-5-[carbamimidoyl(2-ethylbutyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILES[H]/N=C(\N)N(CC(CC)CC)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIInChI=1S/C21H38N4O4/c1-6-14(7-2)12-25(21(22)23)17-10-15(20(27)28)11-18(19(17)24-13(5)26)29-16(8-3)9-4/h11,14,16-19H,6-10,12H2,1-5H3,(H3,22,23)(H,24,26)(H,27,28)/t17-,18+,19+/m0/s1
InChIKeyYZOJCRLYJDNFSE-IPMKNSEASA-N
XLogP2.48
TPSA128.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-[carbamimidoyl(2-ethylbutyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-[carbamimidoyl(2-ethylbutyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 118716492) is (3R,4R,5S)-4-acetamido-5-[carbamimidoyl(2-ethylbutyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-[carbamimidoyl(2-ethylbutyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-[carbamimidoyl(2-ethylbutyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is [H]/N=C(\N)N(CC(CC)CC)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-[carbamimidoyl(2-ethylbutyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is YZOJCRLYJDNFSE-IPMKNSEASA-N. The full InChI is InChI=1S/C21H38N4O4/c1-6-14(7-2)12-25(21(22)23)17-10-15(20(27)28)11-18(19(17)24-13(5)26)29-16(8-3)9-4/h11,14,16-19H,6-10,12H2,1-5H3,(H3,22,23)(H,24,26)(H,27,28)/t17-,18+,19+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-[carbamimidoyl(2-ethylbutyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-[carbamimidoyl(2-ethylbutyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 410.56 g/mol, XLogP of 2.48, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-[carbamimidoyl(2-ethylbutyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 118716492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).