(2R)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-2-[4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]-3-oxopentanamide

C47H56ClN7O7S — CID 99660271

About (2R)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-2-[4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]-3-oxopentanamide

(2R)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-2-[4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]-3-oxopentanamide (PubChem CID 99660271) has the molecular formula C47H56ClN7O7S and a molecular weight of 898.53 g/mol. Its IUPAC name is (2R)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-2-[4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]-3-oxopentanamide.

Molecular Properties

• Compound Name: (2R)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-2-[4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]-3-oxopentanamide
• PubChem CID: 99660271
• Molecular Formula: C47H56ClN7O7S
• Molecular Weight: 898.53 g/mol
• Exact Mass: 897.37
• IUPAC Name: (2R)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-2-[4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]-3-oxopentanamide
• SMILES: CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)[C@H](Oc3ccc([N+](=O)[O-])cc3CSc3nnnn3-c3ccccc3)C(=O)C(C)(C)C)c2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C47H56ClN7O7S/c1-10-46(6,7)31-19-23-39(35(27-31)47(8,9)11-2)61-25-15-18-40(56)49-32-20-22-36(48)37(28-32)50-43(58)41(42(57)45(3,4)5)62-38-24-21-34(55(59)60)26-30(38)29-63-44-51-52-53-54(44)33-16-13-12-14-17-33/h12-14,16-17,19-24,26-28,41H,10-11,15,18,25,29H2,1-9H3,(H,49,56)(H,50,58)/t41-/m1/s1
• InChIKey: NFRSHBSRJAEGTH-VQJSHJPSSA-N
• XLogP: 10.69
• TPSA: 180.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.53
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-2-[4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]-3-oxopentanamide?

The IUPAC name of (2R)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-2-[4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]-3-oxopentanamide (CID 99660271) is (2R)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-2-[4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]-3-oxopentanamide.

What is the SMILES notation for (2R)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-2-[4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]-3-oxopentanamide?

The canonical SMILES for (2R)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-2-[4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]-3-oxopentanamide is CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)[C@H](Oc3ccc([N+](=O)[O-])cc3CSc3nnnn3-c3ccccc3)C(=O)C(C)(C)C)c2)c(C(C)(C)CC)c1.

What is the InChIKey of (2R)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-2-[4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]-3-oxopentanamide?

The InChIKey is NFRSHBSRJAEGTH-VQJSHJPSSA-N. The full InChI is InChI=1S/C47H56ClN7O7S/c1-10-46(6,7)31-19-23-39(35(27-31)47(8,9)11-2)61-25-15-18-40(56)49-32-20-22-36(48)37(28-32)50-43(58)41(42(57)45(3,4)5)62-38-24-21-34(55(59)60)26-30(38)29-63-44-51-52-53-54(44)33-16-13-12-14-17-33/h12-14,16-17,19-24,26-28,41H,10-11,15,18,25,29H2,1-9H3,(H,49,56)(H,50,58)/t41-/m1/s1.

What are the key properties of (2R)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-2-[4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]-3-oxopentanamide?

(2R)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-2-[4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]-3-oxopentanamide has a molecular weight of 898.53 g/mol, XLogP of 10.69, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-2-[4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]-3-oxopentanamide is sourced from PubChem (CID 99660271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).