N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-4-oxobutanoyl]phenyl]benzamide

C73H95N7O8 — CID 58341134

About N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-4-oxobutanoyl]phenyl]benzamide

N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-4-oxobutanoyl]phenyl]benzamide (PubChem CID 58341134) has the molecular formula C73H95N7O8 and a molecular weight of 1198.60 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-4-oxobutanoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-4-oxobutanoyl]phenyl]benzamide
• PubChem CID: 58341134
• Molecular Formula: C73H95N7O8
• Molecular Weight: 1198.60 g/mol
• Exact Mass: 1197.72
• IUPAC Name: N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-4-oxobutanoyl]phenyl]benzamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(C(=O)CCC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(C[C@@H]3CCCN3C(=O)[C@@H](CC(=O)[C@H](C)NC)C3CCCCC3)C3Cc4ccccc4C3)cc2)cc1)C1Cc2ccccc2C1)C1CCCCC1
• InChI: InChI=1S/C73H95N7O8/c1-5-48(2)70(85)76-69(54-20-10-7-11-21-54)73(88)78-39-17-27-61(78)46-79(62-40-56-22-12-13-23-57(56)41-62)67(83)37-36-65(81)53-32-28-50(29-33-53)51-30-34-55(35-31-51)71(86)75-45-68(84)80(63-42-58-24-14-15-25-59(58)43-63)47-60-26-16-38-77(60)72(87)64(44-66(82)49(3)74-4)52-18-8-6-9-19-52/h12-15,22-25,28-35,48-49,52,54,60-64,69,74H,5-11,16-21,26-27,36-47H2,1-4H3,(H,75,86)(H,76,85)/t48-,49+,60+,61+,64+,69+/m1/s1
• InChIKey: VTVYHKJNGCHIQI-GPOZKNIQSA-N
• XLogP: 9.90
• TPSA: 185.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1198.60
LogP ≤ 5	9.90
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-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-4-oxobutanoyl]phenyl]benzamide?

The IUPAC name of N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-4-oxobutanoyl]phenyl]benzamide (CID 58341134) is N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-4-oxobutanoyl]phenyl]benzamide.

What is the SMILES notation for N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-4-oxobutanoyl]phenyl]benzamide?

The canonical SMILES for N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-4-oxobutanoyl]phenyl]benzamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(C(=O)CCC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(C[C@@H]3CCCN3C(=O)[C@@H](CC(=O)[C@H](C)NC)C3CCCCC3)C3Cc4ccccc4C3)cc2)cc1)C1Cc2ccccc2C1)C1CCCCC1.

What is the InChIKey of N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-4-oxobutanoyl]phenyl]benzamide?

The InChIKey is VTVYHKJNGCHIQI-GPOZKNIQSA-N. The full InChI is InChI=1S/C73H95N7O8/c1-5-48(2)70(85)76-69(54-20-10-7-11-21-54)73(88)78-39-17-27-61(78)46-79(62-40-56-22-12-13-23-57(56)41-62)67(83)37-36-65(81)53-32-28-50(29-33-53)51-30-34-55(35-31-51)71(86)75-45-68(84)80(63-42-58-24-14-15-25-59(58)43-63)47-60-26-16-38-77(60)72(87)64(44-66(82)49(3)74-4)52-18-8-6-9-19-52/h12-15,22-25,28-35,48-49,52,54,60-64,69,74H,5-11,16-21,26-27,36-47H2,1-4H3,(H,75,86)(H,76,85)/t48-,49+,60+,61+,64+,69+/m1/s1.

What are the key properties of N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-4-oxobutanoyl]phenyl]benzamide?

N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-4-oxobutanoyl]phenyl]benzamide has a molecular weight of 1198.60 g/mol, XLogP of 9.90, 25 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-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2,3-dihydro-1H-inden-2-yl)amino]-4-oxobutanoyl]phenyl]benzamide is sourced from PubChem (CID 58341134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).