(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-4-(3-oxopiperazin-1-yl)-2-propan-2-ylbutanamide

C41H66N4O7 — CID 158627442

About (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-4-(3-oxopiperazin-1-yl)-2-propan-2-ylbutanamide

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-4-(3-oxopiperazin-1-yl)-2-propan-2-ylbutanamide (PubChem CID 158627442) has the molecular formula C41H66N4O7 and a molecular weight of 727.00 g/mol. Its IUPAC name is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-4-(3-oxopiperazin-1-yl)-2-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-4-(3-oxopiperazin-1-yl)-2-propan-2-ylbutanamide
• PubChem CID: 158627442
• Molecular Formula: C41H66N4O7
• Molecular Weight: 727.00 g/mol
• Exact Mass: 726.49
• IUPAC Name: (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-4-(3-oxopiperazin-1-yl)-2-propan-2-ylbutanamide
• SMILES: CC[C@@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)N1CCNC(=O)C1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C41H66N4O7/c1-10-28(5)39(43(7)41(50)32(27(3)4)24-37(48)44-21-19-42-36(47)26-44)35(51-8)25-38(49)45-20-15-18-33(45)40(52-9)29(6)34(46)23-30(11-2)22-31-16-13-12-14-17-31/h12-14,16-17,27-30,32-33,35,39-40H,10-11,15,18-26H2,1-9H3,(H,42,47)/t28-,29-,30+,32-,33-,35+,39-,40+/m0/s1
• InChIKey: YVEJVHVSFJMKJN-MQCBKKFFSA-N
• XLogP: 4.76
• TPSA: 125.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.00
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-4-(3-oxopiperazin-1-yl)-2-propan-2-ylbutanamide?

The IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-4-(3-oxopiperazin-1-yl)-2-propan-2-ylbutanamide (CID 158627442) is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-4-(3-oxopiperazin-1-yl)-2-propan-2-ylbutanamide.

What is the SMILES notation for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-4-(3-oxopiperazin-1-yl)-2-propan-2-ylbutanamide?

The canonical SMILES for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-4-(3-oxopiperazin-1-yl)-2-propan-2-ylbutanamide is CC[C@@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)N1CCNC(=O)C1)C(C)C)Cc1ccccc1.

What is the InChIKey of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-4-(3-oxopiperazin-1-yl)-2-propan-2-ylbutanamide?

The InChIKey is YVEJVHVSFJMKJN-MQCBKKFFSA-N. The full InChI is InChI=1S/C41H66N4O7/c1-10-28(5)39(43(7)41(50)32(27(3)4)24-37(48)44-21-19-42-36(47)26-44)35(51-8)25-38(49)45-20-15-18-33(45)40(52-9)29(6)34(46)23-30(11-2)22-31-16-13-12-14-17-31/h12-14,16-17,27-30,32-33,35,39-40H,10-11,15,18-26H2,1-9H3,(H,42,47)/t28-,29-,30+,32-,33-,35+,39-,40+/m0/s1.

What are the key properties of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-4-(3-oxopiperazin-1-yl)-2-propan-2-ylbutanamide?

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-4-(3-oxopiperazin-1-yl)-2-propan-2-ylbutanamide has a molecular weight of 727.00 g/mol, XLogP of 4.76, 20 rotatable bonds, 1 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,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-4-(3-oxopiperazin-1-yl)-2-propan-2-ylbutanamide is sourced from PubChem (CID 158627442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).