(2R)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(carbamoylamino)pentanamide

C15H21N7O2 — CID 120566119

IUPAC(2R)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(carbamoylamino)pentanamide
SMILESCCC[C@@H](NC(N)=O)C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1
InChIInChI=1S/C15H21N7O2/c1-2-3-11(19-15(17)24)14(23)18-10-6-4-9(5-7-10)13-20-12(8-16)21-22-13/h4-7,11H,2-3,8,16H2,1H3,(H,18,23)(H3,17,19,24)(H,20,21,22)/t11-/m1/s1
InChIKeyBDMOIFDOFCKIAQ-LLVKDONJSA-N
MW331.38 g/mol
LogP0.71
Rot. Bonds7

About (2R)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(carbamoylamino)pentanamide

(2R)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(carbamoylamino)pentanamide (PubChem CID 120566119) has the molecular formula C15H21N7O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is (2R)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(carbamoylamino)pentanamide.

Molecular Properties

Compound Name(2R)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(carbamoylamino)pentanamide
PubChem CID120566119
Molecular FormulaC15H21N7O2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Name(2R)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(carbamoylamino)pentanamide
SMILESCCC[C@@H](NC(N)=O)C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1
InChIInChI=1S/C15H21N7O2/c1-2-3-11(19-15(17)24)14(23)18-10-6-4-9(5-7-10)13-20-12(8-16)21-22-13/h4-7,11H,2-3,8,16H2,1H3,(H,18,23)(H3,17,19,24)(H,20,21,22)/t11-/m1/s1
InChIKeyBDMOIFDOFCKIAQ-LLVKDONJSA-N
XLogP0.71
TPSA151.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(carbamoylamino)pentanamide?
The IUPAC name of (2R)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(carbamoylamino)pentanamide (CID 120566119) is (2R)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(carbamoylamino)pentanamide.
What is the SMILES notation for (2R)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(carbamoylamino)pentanamide?
The canonical SMILES for (2R)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(carbamoylamino)pentanamide is CCC[C@@H](NC(N)=O)C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1.
What is the InChIKey of (2R)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(carbamoylamino)pentanamide?
The InChIKey is BDMOIFDOFCKIAQ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21N7O2/c1-2-3-11(19-15(17)24)14(23)18-10-6-4-9(5-7-10)13-20-12(8-16)21-22-13/h4-7,11H,2-3,8,16H2,1H3,(H,18,23)(H3,17,19,24)(H,20,21,22)/t11-/m1/s1.
What are the key properties of (2R)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(carbamoylamino)pentanamide?
(2R)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(carbamoylamino)pentanamide has a molecular weight of 331.38 g/mol, XLogP of 0.71, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(carbamoylamino)pentanamide is sourced from PubChem (CID 120566119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).