4-[4-[[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide

C51H63N7O7 — CID 70943074

About 4-[4-[[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide

4-[4-[[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide (PubChem CID 70943074) has the molecular formula C51H63N7O7 and a molecular weight of 886.11 g/mol. Its IUPAC name is 4-[4-[[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
• PubChem CID: 70943074
• Molecular Formula: C51H63N7O7
• Molecular Weight: 886.11 g/mol
• Exact Mass: 885.48
• IUPAC Name: 4-[4-[[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1CN(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)NCCc3ccccc3)cc2)cc1)C1CCOCC1
• InChI: InChI=1S/C51H63N7O7/c1-35-23-29-58(51(64)47(41-25-30-65-31-26-41)56-48(61)36(2)52-3)44(35)34-57(28-24-38-12-8-5-9-13-38)46(60)33-55-50(63)43-20-16-40(17-21-43)39-14-18-42(19-15-39)49(62)54-32-45(59)53-27-22-37-10-6-4-7-11-37/h4-21,35-36,41,44,47,52H,22-34H2,1-3H3,(H,53,59)(H,54,62)(H,55,63)(H,56,61)/t35-,36-,44+,47-/m0/s1
• InChIKey: NSPODLSMENPXQV-YHPSNZPLSA-N
• XLogP: 4.00
• TPSA: 178.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	886.11
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide?

The IUPAC name of 4-[4-[[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide (CID 70943074) is 4-[4-[[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide.

What is the SMILES notation for 4-[4-[[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide?

The canonical SMILES for 4-[4-[[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1CN(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)NCCc3ccccc3)cc2)cc1)C1CCOCC1.

What is the InChIKey of 4-[4-[[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide?

The InChIKey is NSPODLSMENPXQV-YHPSNZPLSA-N. The full InChI is InChI=1S/C51H63N7O7/c1-35-23-29-58(51(64)47(41-25-30-65-31-26-41)56-48(61)36(2)52-3)44(35)34-57(28-24-38-12-8-5-9-13-38)46(60)33-55-50(63)43-20-16-40(17-21-43)39-14-18-42(19-15-39)49(62)54-32-45(59)53-27-22-37-10-6-4-7-11-37/h4-21,35-36,41,44,47,52H,22-34H2,1-3H3,(H,53,59)(H,54,62)(H,55,63)(H,56,61)/t35-,36-,44+,47-/m0/s1.

What are the key properties of 4-[4-[[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide?

4-[4-[[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide has a molecular weight of 886.11 g/mol, XLogP of 4.00, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide is sourced from PubChem (CID 70943074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).