[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl]-methylcarbamic acid

C28H27Cl2N9O5 — CID 123244476

About [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl]-methylcarbamic acid

[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl]-methylcarbamic acid (PubChem CID 123244476) has the molecular formula C28H27Cl2N9O5 and a molecular weight of 640.49 g/mol. Its IUPAC name is [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl]-methylcarbamic acid
• PubChem CID: 123244476
• Molecular Formula: C28H27Cl2N9O5
• Molecular Weight: 640.49 g/mol
• Exact Mass: 639.15
• IUPAC Name: [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl]-methylcarbamic acid
• SMILES: CN(C(=O)O)c1ccc(-c2nc([C@H](CC(=O)N3CCOCC3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
• InChI: InChI=1S/C28H27Cl2N9O5/c1-37(28(42)43)20-6-2-17(3-7-20)25-26(30)34-27(33-25)21(15-24(41)38-10-12-44-13-11-38)32-23(40)9-4-18-14-19(29)5-8-22(18)39-16-31-35-36-39/h2-9,14,16,21H,10-13,15H2,1H3,(H,32,40)(H,33,34)(H,42,43)/t21-/m0/s1
• InChIKey: LXVZLZURFHRJBW-NRFANRHFSA-N
• XLogP: 3.59
• TPSA: 171.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.49
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl]-methylcarbamic acid?

The IUPAC name of [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl]-methylcarbamic acid (CID 123244476) is [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl]-methylcarbamic acid.

What is the SMILES notation for [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl]-methylcarbamic acid?

The canonical SMILES for [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(-c2nc([C@H](CC(=O)N3CCOCC3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.

What is the InChIKey of [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl]-methylcarbamic acid?

The InChIKey is LXVZLZURFHRJBW-NRFANRHFSA-N. The full InChI is InChI=1S/C28H27Cl2N9O5/c1-37(28(42)43)20-6-2-17(3-7-20)25-26(30)34-27(33-25)21(15-24(41)38-10-12-44-13-11-38)32-23(40)9-4-18-14-19(29)5-8-22(18)39-16-31-35-36-39/h2-9,14,16,21H,10-13,15H2,1H3,(H,32,40)(H,33,34)(H,42,43)/t21-/m0/s1.

What are the key properties of [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl]-methylcarbamic acid?

[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl]-methylcarbamic acid has a molecular weight of 640.49 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-morpholin-4-yl-3-oxopropyl]-1H-imidazol-4-yl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 123244476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).