(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-[(2S)-2-methylpyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanamide

C40H66N4O6 — CID 161317885

About (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-[(2S)-2-methylpyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanamide

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-[(2S)-2-methylpyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanamide (PubChem CID 161317885) has the molecular formula C40H66N4O6 and a molecular weight of 698.99 g/mol. Its IUPAC name is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-[(2S)-2-methylpyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-[(2S)-2-methylpyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanamide
• PubChem CID: 161317885
• Molecular Formula: C40H66N4O6
• Molecular Weight: 698.99 g/mol
• Exact Mass: 698.50
• IUPAC Name: (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-[(2S)-2-methylpyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCC1C=CC=CC=C1)OC)N(C)C(=O)[C@@H](CC(=O)[C@]1(C)CCCN1)C(C)C
• InChI: InChI=1S/C40H66N4O6/c1-10-28(4)36(43(7)39(48)31(27(2)3)25-34(45)40(6)21-16-22-42-40)33(49-8)26-35(46)44-24-15-19-32(44)37(50-9)29(5)38(47)41-23-20-30-17-13-11-12-14-18-30/h11-14,17-18,27-33,36-37,42H,10,15-16,19-26H2,1-9H3,(H,41,47)/t28-,29+,31-,32-,33+,36-,37+,40-/m0/s1
• InChIKey: PVIYWVOTBZIELB-VYRJYCPISA-N
• XLogP: 5.08
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.99
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-[(2S)-2-methylpyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanamide?

The IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-[(2S)-2-methylpyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanamide (CID 161317885) is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-[(2S)-2-methylpyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanamide.

What is the SMILES notation for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-[(2S)-2-methylpyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanamide?

The canonical SMILES for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-[(2S)-2-methylpyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCC1C=CC=CC=C1)OC)N(C)C(=O)[C@@H](CC(=O)[C@]1(C)CCCN1)C(C)C.

What is the InChIKey of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-[(2S)-2-methylpyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanamide?

The InChIKey is PVIYWVOTBZIELB-VYRJYCPISA-N. The full InChI is InChI=1S/C40H66N4O6/c1-10-28(4)36(43(7)39(48)31(27(2)3)25-34(45)40(6)21-16-22-42-40)33(49-8)26-35(46)44-24-15-19-32(44)37(50-9)29(5)38(47)41-23-20-30-17-13-11-12-14-18-30/h11-14,17-18,27-33,36-37,42H,10,15-16,19-26H2,1-9H3,(H,41,47)/t28-,29+,31-,32-,33+,36-,37+,40-/m0/s1.

What are the key properties of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-[(2S)-2-methylpyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanamide?

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-[(2S)-2-methylpyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanamide has a molecular weight of 698.99 g/mol, XLogP of 5.08, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-[(2S)-2-methylpyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanamide is sourced from PubChem (CID 161317885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).