(2S)-N-[1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-(1H-imidazol-5-yl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

C35H63N7O6 — CID 140612534

About (2S)-N-[1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-(1H-imidazol-5-yl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

(2S)-N-[1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-(1H-imidazol-5-yl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 140612534) has the molecular formula C35H63N7O6 and a molecular weight of 677.93 g/mol. Its IUPAC name is (2S)-N-[1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-(1H-imidazol-5-yl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-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-[1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-(1H-imidazol-5-yl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• PubChem CID: 140612534
• Molecular Formula: C35H63N7O6
• Molecular Weight: 677.93 g/mol
• Exact Mass: 677.48
• IUPAC Name: (2S)-N-[1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-(1H-imidazol-5-yl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-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)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1cnc[nH]1)OC)N(C)C(=O)C(NC(=O)[C@@H](NC)C(C)C)C(C)C
• InChI: InChI=1S/C35H63N7O6/c1-12-23(6)31(41(9)35(46)30(22(4)5)40-34(45)29(36-8)21(2)3)27(47-10)18-28(43)42-17-13-14-26(42)32(48-11)24(7)33(44)38-16-15-25-19-37-20-39-25/h19-24,26-27,29-32,36H,12-18H2,1-11H3,(H,37,39)(H,38,44)(H,40,45)/t23-,24+,26-,27+,29-,30?,31-,32+/m0/s1
• InChIKey: YLIAQRPCHIEGAH-NYOUGMOGSA-N
• XLogP: 2.37
• TPSA: 157.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.93
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-(1H-imidazol-5-yl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-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-[1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-(1H-imidazol-5-yl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (CID 140612534) is (2S)-N-[1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-(1H-imidazol-5-yl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-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-[1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-(1H-imidazol-5-yl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-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-[1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-(1H-imidazol-5-yl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-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)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1cnc[nH]1)OC)N(C)C(=O)C(NC(=O)[C@@H](NC)C(C)C)C(C)C.

What is the InChIKey of (2S)-N-[1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-(1H-imidazol-5-yl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-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 YLIAQRPCHIEGAH-NYOUGMOGSA-N. The full InChI is InChI=1S/C35H63N7O6/c1-12-23(6)31(41(9)35(46)30(22(4)5)40-34(45)29(36-8)21(2)3)27(47-10)18-28(43)42-17-13-14-26(42)32(48-11)24(7)33(44)38-16-15-25-19-37-20-39-25/h19-24,26-27,29-32,36H,12-18H2,1-11H3,(H,37,39)(H,38,44)(H,40,45)/t23-,24+,26-,27+,29-,30?,31-,32+/m0/s1.

What are the key properties of (2S)-N-[1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-(1H-imidazol-5-yl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

(2S)-N-[1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-(1H-imidazol-5-yl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-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 677.93 g/mol, XLogP of 2.37, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-(1H-imidazol-5-yl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-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 140612534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).