N-[2-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide

C71H95N7O10 — CID 58341146

About N-[2-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide

N-[2-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide (PubChem CID 58341146) has the molecular formula C71H95N7O10 and a molecular weight of 1206.58 g/mol. Its IUPAC name is N-[2-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide
• PubChem CID: 58341146
• Molecular Formula: C71H95N7O10
• Molecular Weight: 1206.58 g/mol
• Exact Mass: 1205.71
• IUPAC Name: N-[2-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1CN(CCc1ccccc1)C(=O)CCC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C[C@@H]3C[C@H](O)CN3C(=O)[C@@H](CC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)C1CCCCC1
• InChI: InChI=1S/C71H95N7O10/c1-5-48(2)68(85)74-67(56-24-16-9-17-25-56)71(88)78-47-61(80)41-59(78)44-75(38-36-50-18-10-6-11-19-50)65(83)35-34-63(81)55-30-26-52(27-31-55)53-28-32-57(33-29-53)69(86)73-43-66(84)76(39-37-51-20-12-7-13-21-51)45-58-40-60(79)46-77(58)70(87)62(42-64(82)49(3)72-4)54-22-14-8-15-23-54/h6-7,10-13,18-21,26-33,48-49,54,56,58-62,67,72,79-80H,5,8-9,14-17,22-25,34-47H2,1-4H3,(H,73,86)(H,74,85)/t48-,49+,58+,59+,60+,61+,62+,67+/m1/s1
• InChIKey: DRGMBUMSLHGHPS-DYLNISHCSA-N
• XLogP: 7.99
• TPSA: 226.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.58
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide?

The IUPAC name of N-[2-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide (CID 58341146) is N-[2-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide.

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

The canonical SMILES for N-[2-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1CN(CCc1ccccc1)C(=O)CCC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C[C@@H]3C[C@H](O)CN3C(=O)[C@@H](CC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)C1CCCCC1.

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

The InChIKey is DRGMBUMSLHGHPS-DYLNISHCSA-N. The full InChI is InChI=1S/C71H95N7O10/c1-5-48(2)68(85)74-67(56-24-16-9-17-25-56)71(88)78-47-61(80)41-59(78)44-75(38-36-50-18-10-6-11-19-50)65(83)35-34-63(81)55-30-26-52(27-31-55)53-28-32-57(33-29-53)69(86)73-43-66(84)76(39-37-51-20-12-7-13-21-51)45-58-40-60(79)46-77(58)70(87)62(42-64(82)49(3)72-4)54-22-14-8-15-23-54/h6-7,10-13,18-21,26-33,48-49,54,56,58-62,67,72,79-80H,5,8-9,14-17,22-25,34-47H2,1-4H3,(H,73,86)(H,74,85)/t48-,49+,58+,59+,60+,61+,62+,67+/m1/s1.

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

N-[2-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide has a molecular weight of 1206.58 g/mol, XLogP of 7.99, 29 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide is sourced from PubChem (CID 58341146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).