(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide

C29H29Cl2N9O2 — CID 126554027

About (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide

(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide (PubChem CID 126554027) has the molecular formula C29H29Cl2N9O2 and a molecular weight of 606.52 g/mol. Its IUPAC name is (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide
• PubChem CID: 126554027
• Molecular Formula: C29H29Cl2N9O2
• Molecular Weight: 606.52 g/mol
• Exact Mass: 605.18
• IUPAC Name: (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide
• SMILES: O=C(Nc1ncn(CC2CCCC2)n1)[C@H](Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2N2C=C(Cl)NN2)cc1=O
• InChI: InChI=1S/C29H29Cl2N9O2/c30-21-10-11-24(40-16-26(31)35-37-40)22(13-21)23-14-27(41)39(18-32-23)25(12-19-6-2-1-3-7-19)28(42)34-29-33-17-38(36-29)15-20-8-4-5-9-20/h1-3,6-7,10-11,13-14,16-18,20,25,35,37H,4-5,8-9,12,15H2,(H,34,36,42)/t25-/m0/s1
• InChIKey: HJEQTADRXJOKDR-VWLOTQADSA-N
• XLogP: 4.63
• TPSA: 122.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.52
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide (CID 126554027) is (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide is O=C(Nc1ncn(CC2CCCC2)n1)[C@H](Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2N2C=C(Cl)NN2)cc1=O.

What is the InChIKey of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide?

The InChIKey is HJEQTADRXJOKDR-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29Cl2N9O2/c30-21-10-11-24(40-16-26(31)35-37-40)22(13-21)23-14-27(41)39(18-32-23)25(12-19-6-2-1-3-7-19)28(42)34-29-33-17-38(36-29)15-20-8-4-5-9-20/h1-3,6-7,10-11,13-14,16-18,20,25,35,37H,4-5,8-9,12,15H2,(H,34,36,42)/t25-/m0/s1.

What are the key properties of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide?

(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide has a molecular weight of 606.52 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 126554027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).