N-[2-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide

C69H93N9O8 — CID 88927166

IUPACN-[2-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
SMILESCN[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)N(CCc3ccccc3)C3[C@@H](C)CCN3C(=O)[C@@H](NC(=O)C(C)C)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C69H93N9O8/c1-46(2)63(81)73-62(55-25-17-10-18-26-55)69(86)78-41-36-48(4)67(78)77(42-38-51-21-13-8-14-22-51)60(80)44-72-66(84)57-33-29-53(30-34-57)52-27-31-56(32-28-52)65(83)71-43-59(79)75(39-37-50-19-11-7-12-20-50)45-58-47(3)35-40-76(58)68(85)61(54-23-15-9-16-24-54)74-64(82)49(5)70-6/h7-8,11-14,19-22,27-34,46-49,54-55,58,61-62,67,70H,9-10,15-18,23-26,35-45H2,1-6H3,(H,71,83)(H,72,84)(H,73,81)(H,74,82)/t47-,48-,49-,58+,61-,62-,67?/m0/s1
InChIKeyATUMNSAKJZLGHQ-JYZNVBCASA-N
MW1176.56 g/mol
LogP7.78
Rot. Bonds25

About N-[2-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide

N-[2-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide (PubChem CID 88927166) has the molecular formula C69H93N9O8 and a molecular weight of 1176.56 g/mol. Its IUPAC name is N-[2-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
PubChem CID88927166
Molecular FormulaC69H93N9O8
Molecular Weight1176.56 g/mol
Exact Mass1175.71
IUPAC NameN-[2-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
SMILESCN[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)N(CCc3ccccc3)C3[C@@H](C)CCN3C(=O)[C@@H](NC(=O)C(C)C)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C69H93N9O8/c1-46(2)63(81)73-62(55-25-17-10-18-26-55)69(86)78-41-36-48(4)67(78)77(42-38-51-21-13-8-14-22-51)60(80)44-72-66(84)57-33-29-53(30-34-57)52-27-31-56(32-28-52)65(83)71-43-59(79)75(39-37-50-19-11-7-12-20-50)45-58-47(3)35-40-76(58)68(85)61(54-23-15-9-16-24-54)74-64(82)49(5)70-6/h7-8,11-14,19-22,27-34,46-49,54-55,58,61-62,67,70H,9-10,15-18,23-26,35-45H2,1-6H3,(H,71,83)(H,72,84)(H,73,81)(H,74,82)/t47-,48-,49-,58+,61-,62-,67?/m0/s1
InChIKeyATUMNSAKJZLGHQ-JYZNVBCASA-N
XLogP7.78
TPSA209.67 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001176.56
LogP ≤ 57.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[2-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The IUPAC name of N-[2-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide (CID 88927166) is N-[2-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[2-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The canonical SMILES for N-[2-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]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)N(CCc3ccccc3)C3[C@@H](C)CCN3C(=O)[C@@H](NC(=O)C(C)C)C3CCCCC3)cc2)cc1)C1CCCCC1.
What is the InChIKey of N-[2-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The InChIKey is ATUMNSAKJZLGHQ-JYZNVBCASA-N. The full InChI is InChI=1S/C69H93N9O8/c1-46(2)63(81)73-62(55-25-17-10-18-26-55)69(86)78-41-36-48(4)67(78)77(42-38-51-21-13-8-14-22-51)60(80)44-72-66(84)57-33-29-53(30-34-57)52-27-31-56(32-28-52)65(83)71-43-59(79)75(39-37-50-19-11-7-12-20-50)45-58-47(3)35-40-76(58)68(85)61(54-23-15-9-16-24-54)74-64(82)49(5)70-6/h7-8,11-14,19-22,27-34,46-49,54-55,58,61-62,67,70H,9-10,15-18,23-26,35-45H2,1-6H3,(H,71,83)(H,72,84)(H,73,81)(H,74,82)/t47-,48-,49-,58+,61-,62-,67?/m0/s1.
What are the key properties of N-[2-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
N-[2-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide has a molecular weight of 1176.56 g/mol, XLogP of 7.78, 25 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 88927166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).