(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-[4-(dimethylamino)phenyl]ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(pentan-3-yl)amino]butanoyl]amino]butanamide

C45H80N6O6 — CID 142291762

About (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-[4-(dimethylamino)phenyl]ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(pentan-3-yl)amino]butanoyl]amino]butanamide

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-[4-(dimethylamino)phenyl]ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(pentan-3-yl)amino]butanoyl]amino]butanamide (PubChem CID 142291762) has the molecular formula C45H80N6O6 and a molecular weight of 801.17 g/mol. Its IUPAC name is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-[4-(dimethylamino)phenyl]ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(pentan-3-yl)amino]butanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-[4-(dimethylamino)phenyl]ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(pentan-3-yl)amino]butanoyl]amino]butanamide
• PubChem CID: 142291762
• Molecular Formula: C45H80N6O6
• Molecular Weight: 801.17 g/mol
• Exact Mass: 800.61
• IUPAC Name: (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-[4-(dimethylamino)phenyl]ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(pentan-3-yl)amino]butanoyl]amino]butanamide
• SMILES: CCC(CC)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccc(N(C)C)cc1)OC)C(C)C)C(C)C
• InChI: InChI=1S/C45H80N6O6/c1-16-31(8)41(50(13)45(55)39(29(4)5)47-44(54)40(30(6)7)49(12)34(17-2)18-3)37(56-14)28-38(52)51-27-19-20-36(51)42(57-15)32(9)43(53)46-26-25-33-21-23-35(24-22-33)48(10)11/h21-24,29-32,34,36-37,39-42H,16-20,25-28H2,1-15H3,(H,46,53)(H,47,54)/t31-,32+,36-,37+,39-,40-,41-,42+/m0/s1
• InChIKey: ZFIBULCTOMIGIQ-PNZDNIOJSA-N
• XLogP: 5.62
• TPSA: 123.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.17
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-[4-(dimethylamino)phenyl]ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(pentan-3-yl)amino]butanoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-[4-(dimethylamino)phenyl]ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(pentan-3-yl)amino]butanoyl]amino]butanamide (CID 142291762) is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-[4-(dimethylamino)phenyl]ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(pentan-3-yl)amino]butanoyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-[4-(dimethylamino)phenyl]ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(pentan-3-yl)amino]butanoyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-[4-(dimethylamino)phenyl]ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(pentan-3-yl)amino]butanoyl]amino]butanamide is CCC(CC)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccc(N(C)C)cc1)OC)C(C)C)C(C)C.

What is the InChIKey of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-[4-(dimethylamino)phenyl]ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(pentan-3-yl)amino]butanoyl]amino]butanamide?

The InChIKey is ZFIBULCTOMIGIQ-PNZDNIOJSA-N. The full InChI is InChI=1S/C45H80N6O6/c1-16-31(8)41(50(13)45(55)39(29(4)5)47-44(54)40(30(6)7)49(12)34(17-2)18-3)37(56-14)28-38(52)51-27-19-20-36(51)42(57-15)32(9)43(53)46-26-25-33-21-23-35(24-22-33)48(10)11/h21-24,29-32,34,36-37,39-42H,16-20,25-28H2,1-15H3,(H,46,53)(H,47,54)/t31-,32+,36-,37+,39-,40-,41-,42+/m0/s1.

What are the key properties of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-[4-(dimethylamino)phenyl]ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(pentan-3-yl)amino]butanoyl]amino]butanamide?

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-[4-(dimethylamino)phenyl]ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(pentan-3-yl)amino]butanoyl]amino]butanamide has a molecular weight of 801.17 g/mol, XLogP of 5.62, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-[4-(dimethylamino)phenyl]ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(pentan-3-yl)amino]butanoyl]amino]butanamide is sourced from PubChem (CID 142291762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).