(2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2R,4R)-2-[(1R,2R)-3-[[1-chloro-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

C39H64Cl2FN5O7 — CID 118192990

About (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2R,4R)-2-[(1R,2R)-3-[[1-chloro-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

(2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2R,4R)-2-[(1R,2R)-3-[[1-chloro-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 118192990) has the molecular formula C39H64Cl2FN5O7 and a molecular weight of 804.87 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2R,4R)-2-[(1R,2R)-3-[[1-chloro-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2R,4R)-2-[(1R,2R)-3-[[1-chloro-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• PubChem CID: 118192990
• Molecular Formula: C39H64Cl2FN5O7
• Molecular Weight: 804.87 g/mol
• Exact Mass: 803.42
• IUPAC Name: (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2R,4R)-2-[(1R,2R)-3-[[1-chloro-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• SMILES: CC[C@H](C)[C@@H]([C@H](CC(=O)N1C[C@H](OC)C[C@@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cl)Cc1ccc(Cl)c(F)c1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
• InChI: InChI=1S/C39H64Cl2FN5O7/c1-13-23(6)35(46(9)39(51)34(22(4)5)45-38(50)33(43-8)21(2)3)30(53-11)19-32(48)47-20-26(52-10)18-29(47)36(54-12)24(7)37(49)44-31(41)17-25-14-15-27(40)28(42)16-25/h14-16,21-24,26,29-31,33-36,43H,13,17-20H2,1-12H3,(H,44,49)(H,45,50)/t23-,24+,26+,29+,30-,31?,33-,34-,35-,36+/m0/s1
• InChIKey: WKTKLEPLUIPSQM-CFUJBIHWSA-N
• XLogP: 4.63
• TPSA: 138.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	804.87
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2R,4R)-2-[(1R,2R)-3-[[1-chloro-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2R,4R)-2-[(1R,2R)-3-[[1-chloro-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (CID 118192990) is (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2R,4R)-2-[(1R,2R)-3-[[1-chloro-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2R,4R)-2-[(1R,2R)-3-[[1-chloro-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2R,4R)-2-[(1R,2R)-3-[[1-chloro-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is CC[C@H](C)[C@@H]([C@H](CC(=O)N1C[C@H](OC)C[C@@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cl)Cc1ccc(Cl)c(F)c1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2R,4R)-2-[(1R,2R)-3-[[1-chloro-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The InChIKey is WKTKLEPLUIPSQM-CFUJBIHWSA-N. The full InChI is InChI=1S/C39H64Cl2FN5O7/c1-13-23(6)35(46(9)39(51)34(22(4)5)45-38(50)33(43-8)21(2)3)30(53-11)19-32(48)47-20-26(52-10)18-29(47)36(54-12)24(7)37(49)44-31(41)17-25-14-15-27(40)28(42)16-25/h14-16,21-24,26,29-31,33-36,43H,13,17-20H2,1-12H3,(H,44,49)(H,45,50)/t23-,24+,26+,29+,30-,31?,33-,34-,35-,36+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2R,4R)-2-[(1R,2R)-3-[[1-chloro-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

(2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2R,4R)-2-[(1R,2R)-3-[[1-chloro-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 804.87 g/mol, XLogP of 4.63, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2R,4R)-2-[(1R,2R)-3-[[1-chloro-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-4-methoxypyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 118192990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).