(2S)-N-[3-chloro-4-(2H-tetrazol-5-yl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-(oxan-2-yl)propanamide

C28H26Cl2N10O4 — CID 168873629

About (2S)-N-[3-chloro-4-(2H-tetrazol-5-yl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-(oxan-2-yl)propanamide

(2S)-N-[3-chloro-4-(2H-tetrazol-5-yl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-(oxan-2-yl)propanamide (PubChem CID 168873629) has the molecular formula C28H26Cl2N10O4 and a molecular weight of 637.49 g/mol. Its IUPAC name is (2S)-N-[3-chloro-4-(2H-tetrazol-5-yl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-(oxan-2-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[3-chloro-4-(2H-tetrazol-5-yl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-(oxan-2-yl)propanamide
• PubChem CID: 168873629
• Molecular Formula: C28H26Cl2N10O4
• Molecular Weight: 637.49 g/mol
• Exact Mass: 636.15
• IUPAC Name: (2S)-N-[3-chloro-4-(2H-tetrazol-5-yl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-(oxan-2-yl)propanamide
• SMILES: COc1cn([C@@H](CC2CCCCO2)C(=O)Nc2ccc(-c3nn[nH]n3)c(Cl)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
• InChI: InChI=1S/C28H26Cl2N10O4/c1-43-25-14-39(26(41)13-21(25)20-10-16(29)5-8-23(20)40-15-31-35-38-40)24(12-18-4-2-3-9-44-18)28(42)32-17-6-7-19(22(30)11-17)27-33-36-37-34-27/h5-8,10-11,13-15,18,24H,2-4,9,12H2,1H3,(H,32,42)(H,33,34,36,37)/t18?,24-/m0/s1
• InChIKey: WMFLAZAPQVANMC-LUTIACGYSA-N
• XLogP: 4.13
• TPSA: 167.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.49
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-chloro-4-(2H-tetrazol-5-yl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-(oxan-2-yl)propanamide?

The IUPAC name of (2S)-N-[3-chloro-4-(2H-tetrazol-5-yl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-(oxan-2-yl)propanamide (CID 168873629) is (2S)-N-[3-chloro-4-(2H-tetrazol-5-yl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-(oxan-2-yl)propanamide.

What is the SMILES notation for (2S)-N-[3-chloro-4-(2H-tetrazol-5-yl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-(oxan-2-yl)propanamide?

The canonical SMILES for (2S)-N-[3-chloro-4-(2H-tetrazol-5-yl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-(oxan-2-yl)propanamide is COc1cn([C@@H](CC2CCCCO2)C(=O)Nc2ccc(-c3nn[nH]n3)c(Cl)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1.

What is the InChIKey of (2S)-N-[3-chloro-4-(2H-tetrazol-5-yl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-(oxan-2-yl)propanamide?

The InChIKey is WMFLAZAPQVANMC-LUTIACGYSA-N. The full InChI is InChI=1S/C28H26Cl2N10O4/c1-43-25-14-39(26(41)13-21(25)20-10-16(29)5-8-23(20)40-15-31-35-38-40)24(12-18-4-2-3-9-44-18)28(42)32-17-6-7-19(22(30)11-17)27-33-36-37-34-27/h5-8,10-11,13-15,18,24H,2-4,9,12H2,1H3,(H,32,42)(H,33,34,36,37)/t18?,24-/m0/s1.

What are the key properties of (2S)-N-[3-chloro-4-(2H-tetrazol-5-yl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-(oxan-2-yl)propanamide?

(2S)-N-[3-chloro-4-(2H-tetrazol-5-yl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-(oxan-2-yl)propanamide has a molecular weight of 637.49 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-chloro-4-(2H-tetrazol-5-yl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-(oxan-2-yl)propanamide is sourced from PubChem (CID 168873629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).