1-[2-[[(1S,3R)-3-[[(2S)-2-(carbamoylamino)-3-methylbutanoyl]amino]cyclopentyl]amino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide

C16H26N8O4 — CID 167841719

IUPAC1-[2-[[(1S,3R)-3-[[(2S)-2-(carbamoylamino)-3-methylbutanoyl]amino]cyclopentyl]amino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide
SMILESCC(C)[C@H](NC(N)=O)C(=O)N[C@@H]1CC[C@H](NC(=O)Cn2cnc(C(N)=O)n2)C1
InChIInChI=1S/C16H26N8O4/c1-8(2)12(22-16(18)28)15(27)21-10-4-3-9(5-10)20-11(25)6-24-7-19-14(23-24)13(17)26/h7-10,12H,3-6H2,1-2H3,(H2,17,26)(H,20,25)(H,21,27)(H3,18,22,28)/t9-,10+,12-/m0/s1
InChIKeyCLRXFLOOQCGGHX-UMNHJUIQSA-N
MW394.44 g/mol
LogP-1.78
Rot. Bonds8

About 1-[2-[[(1S,3R)-3-[[(2S)-2-(carbamoylamino)-3-methylbutanoyl]amino]cyclopentyl]amino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide

1-[2-[[(1S,3R)-3-[[(2S)-2-(carbamoylamino)-3-methylbutanoyl]amino]cyclopentyl]amino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide (PubChem CID 167841719) has the molecular formula C16H26N8O4 and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-[2-[[(1S,3R)-3-[[(2S)-2-(carbamoylamino)-3-methylbutanoyl]amino]cyclopentyl]amino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[(1S,3R)-3-[[(2S)-2-(carbamoylamino)-3-methylbutanoyl]amino]cyclopentyl]amino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide
PubChem CID167841719
Molecular FormulaC16H26N8O4
Molecular Weight394.44 g/mol
Exact Mass394.21
IUPAC Name1-[2-[[(1S,3R)-3-[[(2S)-2-(carbamoylamino)-3-methylbutanoyl]amino]cyclopentyl]amino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide
SMILESCC(C)[C@H](NC(N)=O)C(=O)N[C@@H]1CC[C@H](NC(=O)Cn2cnc(C(N)=O)n2)C1
InChIInChI=1S/C16H26N8O4/c1-8(2)12(22-16(18)28)15(27)21-10-4-3-9(5-10)20-11(25)6-24-7-19-14(23-24)13(17)26/h7-10,12H,3-6H2,1-2H3,(H2,17,26)(H,20,25)(H,21,27)(H3,18,22,28)/t9-,10+,12-/m0/s1
InChIKeyCLRXFLOOQCGGHX-UMNHJUIQSA-N
XLogP-1.78
TPSA187.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 5-1.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S,3R)-3-[[(2S)-2-(carbamoylamino)-3-methylbutanoyl]amino]cyclopentyl]amino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[2-[[(1S,3R)-3-[[(2S)-2-(carbamoylamino)-3-methylbutanoyl]amino]cyclopentyl]amino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide (CID 167841719) is 1-[2-[[(1S,3R)-3-[[(2S)-2-(carbamoylamino)-3-methylbutanoyl]amino]cyclopentyl]amino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[(1S,3R)-3-[[(2S)-2-(carbamoylamino)-3-methylbutanoyl]amino]cyclopentyl]amino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[2-[[(1S,3R)-3-[[(2S)-2-(carbamoylamino)-3-methylbutanoyl]amino]cyclopentyl]amino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide is CC(C)[C@H](NC(N)=O)C(=O)N[C@@H]1CC[C@H](NC(=O)Cn2cnc(C(N)=O)n2)C1.
What is the InChIKey of 1-[2-[[(1S,3R)-3-[[(2S)-2-(carbamoylamino)-3-methylbutanoyl]amino]cyclopentyl]amino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is CLRXFLOOQCGGHX-UMNHJUIQSA-N. The full InChI is InChI=1S/C16H26N8O4/c1-8(2)12(22-16(18)28)15(27)21-10-4-3-9(5-10)20-11(25)6-24-7-19-14(23-24)13(17)26/h7-10,12H,3-6H2,1-2H3,(H2,17,26)(H,20,25)(H,21,27)(H3,18,22,28)/t9-,10+,12-/m0/s1.
What are the key properties of 1-[2-[[(1S,3R)-3-[[(2S)-2-(carbamoylamino)-3-methylbutanoyl]amino]cyclopentyl]amino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide?
1-[2-[[(1S,3R)-3-[[(2S)-2-(carbamoylamino)-3-methylbutanoyl]amino]cyclopentyl]amino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 394.44 g/mol, XLogP of -1.78, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S,3R)-3-[[(2S)-2-(carbamoylamino)-3-methylbutanoyl]amino]cyclopentyl]amino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167841719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).