5-(3-chloroanilino)-N-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]benzo[c][2,6]naphthyridine-8-carboxamide

C47H51ClN8O5S — CID 162668181

About 5-(3-chloroanilino)-N-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]benzo[c][2,6]naphthyridine-8-carboxamide

5-(3-chloroanilino)-N-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 162668181) has the molecular formula C47H51ClN8O5S and a molecular weight of 875.50 g/mol. Its IUPAC name is 5-(3-chloroanilino)-N-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 5-(3-chloroanilino)-N-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]benzo[c][2,6]naphthyridine-8-carboxamide
• PubChem CID: 162668181
• Molecular Formula: C47H51ClN8O5S
• Molecular Weight: 875.50 g/mol
• Exact Mass: 874.34
• IUPAC Name: 5-(3-chloroanilino)-N-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]benzo[c][2,6]naphthyridine-8-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCNC(=O)c2ccc3c(c2)nc(Nc2cccc(Cl)c2)c2ccncc23)C(C)(C)C)cc1
• InChI: InChI=1S/C47H51ClN8O5S/c1-27(29-12-14-30(15-13-29)41-28(2)51-26-62-41)52-45(60)39-23-34(57)25-56(39)46(61)42(47(3,4)5)55-40(58)11-6-7-19-50-44(59)31-16-17-35-37-24-49-20-18-36(37)43(54-38(35)21-31)53-33-10-8-9-32(48)22-33/h8-10,12-18,20-22,24,26-27,34,39,42,57H,6-7,11,19,23,25H2,1-5H3,(H,50,59)(H,52,60)(H,53,54)(H,55,58)/t27-,34+,39-,42+/m0/s1
• InChIKey: LUEBYPGTAJOPQC-UZMCXWGRSA-N
• XLogP: 7.88
• TPSA: 178.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.50
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)-N-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]benzo[c][2,6]naphthyridine-8-carboxamide?

The IUPAC name of 5-(3-chloroanilino)-N-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]benzo[c][2,6]naphthyridine-8-carboxamide (CID 162668181) is 5-(3-chloroanilino)-N-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]benzo[c][2,6]naphthyridine-8-carboxamide.

What is the SMILES notation for 5-(3-chloroanilino)-N-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]benzo[c][2,6]naphthyridine-8-carboxamide?

The canonical SMILES for 5-(3-chloroanilino)-N-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]benzo[c][2,6]naphthyridine-8-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCNC(=O)c2ccc3c(c2)nc(Nc2cccc(Cl)c2)c2ccncc23)C(C)(C)C)cc1.

What is the InChIKey of 5-(3-chloroanilino)-N-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]benzo[c][2,6]naphthyridine-8-carboxamide?

The InChIKey is LUEBYPGTAJOPQC-UZMCXWGRSA-N. The full InChI is InChI=1S/C47H51ClN8O5S/c1-27(29-12-14-30(15-13-29)41-28(2)51-26-62-41)52-45(60)39-23-34(57)25-56(39)46(61)42(47(3,4)5)55-40(58)11-6-7-19-50-44(59)31-16-17-35-37-24-49-20-18-36(37)43(54-38(35)21-31)53-33-10-8-9-32(48)22-33/h8-10,12-18,20-22,24,26-27,34,39,42,57H,6-7,11,19,23,25H2,1-5H3,(H,50,59)(H,52,60)(H,53,54)(H,55,58)/t27-,34+,39-,42+/m0/s1.

What are the key properties of 5-(3-chloroanilino)-N-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]benzo[c][2,6]naphthyridine-8-carboxamide?

5-(3-chloroanilino)-N-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 875.50 g/mol, XLogP of 7.88, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chloroanilino)-N-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 162668181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).