N-[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide

C67H91N7O8 — CID 147185344

About N-[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide

N-[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide (PubChem CID 147185344) has the molecular formula C67H91N7O8 and a molecular weight of 1122.51 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide
• PubChem CID: 147185344
• Molecular Formula: C67H91N7O8
• Molecular Weight: 1122.51 g/mol
• Exact Mass: 1121.69
• IUPAC Name: N-[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)CCC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)cc2)cc1)C(C)(C)C
• InChI: InChI=1S/C67H91N7O8/c1-11-46(2)62(79)70-61(67(7,8)9)65(82)74-39-19-25-55(74)44-71(40-36-48-20-14-12-15-21-48)59(77)35-34-57(75)52-30-26-50(27-31-52)51-28-32-53(33-29-51)63(80)69-43-60(78)72(41-37-49-22-16-13-17-23-49)45-54-24-18-38-73(54)64(81)56(66(4,5)6)42-58(76)47(3)68-10/h12-17,20-23,26-33,46-47,54-56,61,68H,11,18-19,24-25,34-45H2,1-10H3,(H,69,80)(H,70,79)/t46-,47+,54+,55+,56-,61-/m1/s1
• InChIKey: CAJFWVZBYXFNFE-CUXUYSLESA-N
• XLogP: 8.98
• TPSA: 185.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.51
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide?

The IUPAC name of N-[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide (CID 147185344) is N-[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide.

What is the SMILES notation for N-[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide?

The canonical SMILES for N-[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)CCC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)cc2)cc1)C(C)(C)C.

What is the InChIKey of N-[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide?

The InChIKey is CAJFWVZBYXFNFE-CUXUYSLESA-N. The full InChI is InChI=1S/C67H91N7O8/c1-11-46(2)62(79)70-61(67(7,8)9)65(82)74-39-19-25-55(74)44-71(40-36-48-20-14-12-15-21-48)59(77)35-34-57(75)52-30-26-50(27-31-52)51-28-32-53(33-29-51)63(80)69-43-60(78)72(41-37-49-22-16-13-17-23-49)45-54-24-18-38-73(54)64(81)56(66(4,5)6)42-58(76)47(3)68-10/h12-17,20-23,26-33,46-47,54-56,61,68H,11,18-19,24-25,34-45H2,1-10H3,(H,69,80)(H,70,79)/t46-,47+,54+,55+,56-,61-/m1/s1.

What are the key properties of N-[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide?

N-[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide has a molecular weight of 1122.51 g/mol, XLogP of 8.98, 27 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide is sourced from PubChem (CID 147185344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).