(2S,5S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-5-piperazin-1-yl-2-propan-2-ylheptanamide

C48H81N5O7 — CID 147981892

About (2S,5S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-5-piperazin-1-yl-2-propan-2-ylheptanamide

(2S,5S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-5-piperazin-1-yl-2-propan-2-ylheptanamide (PubChem CID 147981892) has the molecular formula C48H81N5O7 and a molecular weight of 840.20 g/mol. Its IUPAC name is (2S,5S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-5-piperazin-1-yl-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: (2S,5S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-5-piperazin-1-yl-2-propan-2-ylheptanamide
• PubChem CID: 147981892
• Molecular Formula: C48H81N5O7
• Molecular Weight: 840.20 g/mol
• Exact Mass: 839.61
• IUPAC Name: (2S,5S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-5-piperazin-1-yl-2-propan-2-ylheptanamide
• SMILES: CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N(CC)CC)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N1CCNCC1)C(C)C
• InChI: InChI=1S/C48H81N5O7/c1-13-34(8)45(50(10)48(58)38(32(4)5)30-41(55)44(33(6)7)52-26-23-49-24-27-52)42(59-11)31-43(56)53-25-19-22-39(53)46(60-12)35(9)40(54)29-37(47(57)51(14-2)15-3)28-36-20-17-16-18-21-36/h16-18,20-21,32-35,37-39,42,44-46,49H,13-15,19,22-31H2,1-12H3/t34-,35-,37+,38-,39-,42?,44-,45-,46+/m0/s1
• InChIKey: ITJSJRMASVJNNU-QHMHRMOXSA-N
• XLogP: 5.75
• TPSA: 128.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.20
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-5-piperazin-1-yl-2-propan-2-ylheptanamide?

The IUPAC name of (2S,5S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-5-piperazin-1-yl-2-propan-2-ylheptanamide (CID 147981892) is (2S,5S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-5-piperazin-1-yl-2-propan-2-ylheptanamide.

What is the SMILES notation for (2S,5S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-5-piperazin-1-yl-2-propan-2-ylheptanamide?

The canonical SMILES for (2S,5S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-5-piperazin-1-yl-2-propan-2-ylheptanamide is CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N(CC)CC)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N1CCNCC1)C(C)C.

What is the InChIKey of (2S,5S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-5-piperazin-1-yl-2-propan-2-ylheptanamide?

The InChIKey is ITJSJRMASVJNNU-QHMHRMOXSA-N. The full InChI is InChI=1S/C48H81N5O7/c1-13-34(8)45(50(10)48(58)38(32(4)5)30-41(55)44(33(6)7)52-26-23-49-24-27-52)42(59-11)31-43(56)53-25-19-22-39(53)46(60-12)35(9)40(54)29-37(47(57)51(14-2)15-3)28-36-20-17-16-18-21-36/h16-18,20-21,32-35,37-39,42,44-46,49H,13-15,19,22-31H2,1-12H3/t34-,35-,37+,38-,39-,42?,44-,45-,46+/m0/s1.

What are the key properties of (2S,5S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-5-piperazin-1-yl-2-propan-2-ylheptanamide?

(2S,5S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-5-piperazin-1-yl-2-propan-2-ylheptanamide has a molecular weight of 840.20 g/mol, XLogP of 5.75, 25 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[(4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-5-piperazin-1-yl-2-propan-2-ylheptanamide is sourced from PubChem (CID 147981892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).