N-[(1S)-1-[4-(1-amino-3H-isoindol-5-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynamide

C29H21Cl2N9O — CID 59559801

About N-[(1S)-1-[4-(1-amino-3H-isoindol-5-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynamide

N-[(1S)-1-[4-(1-amino-3H-isoindol-5-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynamide (PubChem CID 59559801) has the molecular formula C29H21Cl2N9O and a molecular weight of 582.46 g/mol. Its IUPAC name is N-[(1S)-1-[4-(1-amino-3H-isoindol-5-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-(1-amino-3H-isoindol-5-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynamide
• PubChem CID: 59559801
• Molecular Formula: C29H21Cl2N9O
• Molecular Weight: 582.46 g/mol
• Exact Mass: 581.12
• IUPAC Name: N-[(1S)-1-[4-(1-amino-3H-isoindol-5-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynamide
• SMILES: NC1=NCc2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)C#Cc4cc(Cl)ccc4-n4cnnn4)[nH]c3Cl)ccc21
• InChI: InChI=1S/C29H21Cl2N9O/c30-21-8-10-24(40-16-34-38-39-40)18(14-21)7-11-25(41)35-23(12-17-4-2-1-3-5-17)29-36-26(27(31)37-29)19-6-9-22-20(13-19)15-33-28(22)32/h1-6,8-10,13-14,16,23H,12,15H2,(H2,32,33)(H,35,41)(H,36,37)/t23-/m0/s1
• InChIKey: HXOKMFRNMPOSLS-QHCPKHFHSA-N
• XLogP: 4.03
• TPSA: 139.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.46
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(1-amino-3H-isoindol-5-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynamide?

The IUPAC name of N-[(1S)-1-[4-(1-amino-3H-isoindol-5-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynamide (CID 59559801) is N-[(1S)-1-[4-(1-amino-3H-isoindol-5-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynamide.

What is the SMILES notation for N-[(1S)-1-[4-(1-amino-3H-isoindol-5-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynamide?

The canonical SMILES for N-[(1S)-1-[4-(1-amino-3H-isoindol-5-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynamide is NC1=NCc2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)C#Cc4cc(Cl)ccc4-n4cnnn4)[nH]c3Cl)ccc21.

What is the InChIKey of N-[(1S)-1-[4-(1-amino-3H-isoindol-5-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynamide?

The InChIKey is HXOKMFRNMPOSLS-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H21Cl2N9O/c30-21-8-10-24(40-16-34-38-39-40)18(14-21)7-11-25(41)35-23(12-17-4-2-1-3-5-17)29-36-26(27(31)37-29)19-6-9-22-20(13-19)15-33-28(22)32/h1-6,8-10,13-14,16,23H,12,15H2,(H2,32,33)(H,35,41)(H,36,37)/t23-/m0/s1.

What are the key properties of N-[(1S)-1-[4-(1-amino-3H-isoindol-5-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynamide?

N-[(1S)-1-[4-(1-amino-3H-isoindol-5-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynamide has a molecular weight of 582.46 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-(1-amino-3H-isoindol-5-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-ynamide is sourced from PubChem (CID 59559801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).