N-[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[3-(4-aminophenyl)-1-oxo-1-(quinolin-3-ylamino)propan-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,3-dimethylbutanamide

C49H74N8O7 — CID 138535044

About N-[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[3-(4-aminophenyl)-1-oxo-1-(quinolin-3-ylamino)propan-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,3-dimethylbutanamide

N-[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[3-(4-aminophenyl)-1-oxo-1-(quinolin-3-ylamino)propan-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,3-dimethylbutanamide (PubChem CID 138535044) has the molecular formula C49H74N8O7 and a molecular weight of 887.18 g/mol. Its IUPAC name is N-[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[3-(4-aminophenyl)-1-oxo-1-(quinolin-3-ylamino)propan-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,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[3-(4-aminophenyl)-1-oxo-1-(quinolin-3-ylamino)propan-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,3-dimethylbutanamide
• PubChem CID: 138535044
• Molecular Formula: C49H74N8O7
• Molecular Weight: 887.18 g/mol
• Exact Mass: 886.57
• IUPAC Name: N-[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[3-(4-aminophenyl)-1-oxo-1-(quinolin-3-ylamino)propan-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,3-dimethylbutanamide
• SMILES: CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccc(N)cc1)C(=O)Nc1cnc2ccccc2c1)OC)N(C)C(=O)C(NC(=O)[C@@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C49H74N8O7/c1-13-31(6)44(56(10)49(62)42(29(2)3)54-48(61)43(30(4)5)55(8)9)40(63-11)27-41(58)57-24-16-19-39(57)45(64-12)32(7)46(59)53-38(25-33-20-22-35(50)23-21-33)47(60)52-36-26-34-17-14-15-18-37(34)51-28-36/h14-15,17-18,20-23,26,28-32,38-40,42-45H,13,16,19,24-25,27,50H2,1-12H3,(H,52,60)(H,53,59)(H,54,61)/t31-,32+,38?,39-,40+,42?,43+,44?,45+/m0/s1
• InChIKey: HTWYJIVVWFRWIV-XIZSAFQDSA-N
• XLogP: 5.13
• TPSA: 188.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.18
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[3-(4-aminophenyl)-1-oxo-1-(quinolin-3-ylamino)propan-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,3-dimethylbutanamide?

The IUPAC name of N-[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[3-(4-aminophenyl)-1-oxo-1-(quinolin-3-ylamino)propan-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,3-dimethylbutanamide (CID 138535044) is N-[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[3-(4-aminophenyl)-1-oxo-1-(quinolin-3-ylamino)propan-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,3-dimethylbutanamide.

What is the SMILES notation for N-[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[3-(4-aminophenyl)-1-oxo-1-(quinolin-3-ylamino)propan-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,3-dimethylbutanamide?

The canonical SMILES for N-[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[3-(4-aminophenyl)-1-oxo-1-(quinolin-3-ylamino)propan-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,3-dimethylbutanamide is CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccc(N)cc1)C(=O)Nc1cnc2ccccc2c1)OC)N(C)C(=O)C(NC(=O)[C@@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of N-[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[3-(4-aminophenyl)-1-oxo-1-(quinolin-3-ylamino)propan-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,3-dimethylbutanamide?

The InChIKey is HTWYJIVVWFRWIV-XIZSAFQDSA-N. The full InChI is InChI=1S/C49H74N8O7/c1-13-31(6)44(56(10)49(62)42(29(2)3)54-48(61)43(30(4)5)55(8)9)40(63-11)27-41(58)57-24-16-19-39(57)45(64-12)32(7)46(59)53-38(25-33-20-22-35(50)23-21-33)47(60)52-36-26-34-17-14-15-18-37(34)51-28-36/h14-15,17-18,20-23,26,28-32,38-40,42-45H,13,16,19,24-25,27,50H2,1-12H3,(H,52,60)(H,53,59)(H,54,61)/t31-,32+,38?,39-,40+,42?,43+,44?,45+/m0/s1.

What are the key properties of N-[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[3-(4-aminophenyl)-1-oxo-1-(quinolin-3-ylamino)propan-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,3-dimethylbutanamide?

N-[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[3-(4-aminophenyl)-1-oxo-1-(quinolin-3-ylamino)propan-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,3-dimethylbutanamide has a molecular weight of 887.18 g/mol, XLogP of 5.13, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[3-(4-aminophenyl)-1-oxo-1-(quinolin-3-ylamino)propan-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,3-dimethylbutanamide is sourced from PubChem (CID 138535044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).