(3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid

C21H37N3O4S — CID 162644157

IUPAC(3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=S)N(C(C)C)C(C)C)[C@H]1NC(C)=O
InChIInChI=1S/C21H37N3O4S/c1-8-16(9-2)28-18-11-15(20(26)27)10-17(19(18)22-14(7)25)23-21(29)24(12(3)4)13(5)6/h11-13,16-19H,8-10H2,1-7H3,(H,22,25)(H,23,29)(H,26,27)/t17-,18+,19+/m0/s1
InChIKeyWCOQKRNKMIIRGB-IPMKNSEASA-N
MW427.61 g/mol
LogP2.84
Rot. Bonds9

About (3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 162644157) has the molecular formula C21H37N3O4S and a molecular weight of 427.61 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID162644157
Molecular FormulaC21H37N3O4S
Molecular Weight427.61 g/mol
Exact Mass427.25
IUPAC Name(3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=S)N(C(C)C)C(C)C)[C@H]1NC(C)=O
InChIInChI=1S/C21H37N3O4S/c1-8-16(9-2)28-18-11-15(20(26)27)10-17(19(18)22-14(7)25)23-21(29)24(12(3)4)13(5)6/h11-13,16-19H,8-10H2,1-7H3,(H,22,25)(H,23,29)(H,26,27)/t17-,18+,19+/m0/s1
InChIKeyWCOQKRNKMIIRGB-IPMKNSEASA-N
XLogP2.84
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 162644157) is (3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=S)N(C(C)C)C(C)C)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is WCOQKRNKMIIRGB-IPMKNSEASA-N. The full InChI is InChI=1S/C21H37N3O4S/c1-8-16(9-2)28-18-11-15(20(26)27)10-17(19(18)22-14(7)25)23-21(29)24(12(3)4)13(5)6/h11-13,16-19H,8-10H2,1-7H3,(H,22,25)(H,23,29)(H,26,27)/t17-,18+,19+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 427.61 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 162644157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).