(2S)-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,4-dimethylpentanamide

C47H73ClN6O7 — CID 11766147

About (2S)-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,4-dimethylpentanamide

(2S)-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,4-dimethylpentanamide (PubChem CID 11766147) has the molecular formula C47H73ClN6O7 and a molecular weight of 869.59 g/mol. Its IUPAC name is (2S)-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,4-dimethylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,4-dimethylpentanamide
• PubChem CID: 11766147
• Molecular Formula: C47H73ClN6O7
• Molecular Weight: 869.59 g/mol
• Exact Mass: 868.52
• IUPAC Name: (2S)-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,4-dimethylpentanamide
• SMILES: CC[C@H](C)C([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1)OC)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)N(C)C
• InChI: InChI=1S/C47H73ClN6O7/c1-13-31(6)42(53(10)47(59)37(26-29(2)3)51-46(58)41(30(4)5)52(8)9)39(60-11)28-40(55)54-25-17-20-38(54)43(61-12)32(7)44(56)50-36(27-33-18-15-14-16-19-33)45(57)49-35-23-21-34(48)22-24-35/h14-16,18-19,21-24,29-32,36-39,41-43H,13,17,20,25-28H2,1-12H3,(H,49,57)(H,50,56)(H,51,58)/t31-,32+,36?,37-,38?,39+,41+,42?,43+/m0/s1
• InChIKey: HUZDTPXMNSCKTE-WKTMGSLNSA-N
• XLogP: 6.04
• TPSA: 149.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.59
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,4-dimethylpentanamide?

The IUPAC name of (2S)-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,4-dimethylpentanamide (CID 11766147) is (2S)-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,4-dimethylpentanamide.

What is the SMILES notation for (2S)-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,4-dimethylpentanamide?

The canonical SMILES for (2S)-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,4-dimethylpentanamide is CC[C@H](C)C([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1)OC)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)N(C)C.

What is the InChIKey of (2S)-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,4-dimethylpentanamide?

The InChIKey is HUZDTPXMNSCKTE-WKTMGSLNSA-N. The full InChI is InChI=1S/C47H73ClN6O7/c1-13-31(6)42(53(10)47(59)37(26-29(2)3)51-46(58)41(30(4)5)52(8)9)39(60-11)28-40(55)54-25-17-20-38(54)43(61-12)32(7)44(56)50-36(27-33-18-15-14-16-19-33)45(57)49-35-23-21-34(48)22-24-35/h14-16,18-19,21-24,29-32,36-39,41-43H,13,17,20,25-28H2,1-12H3,(H,49,57)(H,50,56)(H,51,58)/t31-,32+,36?,37-,38?,39+,41+,42?,43+/m0/s1.

What are the key properties of (2S)-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,4-dimethylpentanamide?

(2S)-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,4-dimethylpentanamide has a molecular weight of 869.59 g/mol, XLogP of 6.04, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,4-dimethylpentanamide is sourced from PubChem (CID 11766147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).