N-[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide

C70H94N12O10 — CID 88927161

IUPACN-[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(C)=O)CC1N(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C3C[C@H](NC(C)=O)CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C70H94N12O10/c1-45(71-5)65(87)77-63(53-23-15-9-16-24-53)69(91)81-43-57(75-47(3)83)39-59(81)79(37-35-49-19-11-7-12-20-49)61(85)41-73-67(89)55-31-27-51(28-32-55)52-29-33-56(34-30-52)68(90)74-42-62(86)80(38-36-50-21-13-8-14-22-50)60-40-58(76-48(4)84)44-82(60)70(92)64(54-25-17-10-18-26-54)78-66(88)46(2)72-6/h7-8,11-14,19-22,27-34,45-46,53-54,57-60,63-64,71-72H,9-10,15-18,23-26,35-44H2,1-6H3,(H,73,89)(H,74,90)(H,75,83)(H,76,84)(H,77,87)(H,78,88)/t45-,46-,57-,58-,59?,60?,63-,64-/m0/s1
InChIKeyVHNWTLRZIPQOHK-ZPQQMWTISA-N
MW1263.60 g/mol
LogP4.43
Rot. Bonds27

About N-[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide

N-[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide (PubChem CID 88927161) has the molecular formula C70H94N12O10 and a molecular weight of 1263.60 g/mol. Its IUPAC name is N-[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
PubChem CID88927161
Molecular FormulaC70H94N12O10
Molecular Weight1263.60 g/mol
Exact Mass1262.72
IUPAC NameN-[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(C)=O)CC1N(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C3C[C@H](NC(C)=O)CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C70H94N12O10/c1-45(71-5)65(87)77-63(53-23-15-9-16-24-53)69(91)81-43-57(75-47(3)83)39-59(81)79(37-35-49-19-11-7-12-20-49)61(85)41-73-67(89)55-31-27-51(28-32-55)52-29-33-56(34-30-52)68(90)74-42-62(86)80(38-36-50-21-13-8-14-22-50)60-40-58(76-48(4)84)44-82(60)70(92)64(54-25-17-10-18-26-54)78-66(88)46(2)72-6/h7-8,11-14,19-22,27-34,45-46,53-54,57-60,63-64,71-72H,9-10,15-18,23-26,35-44H2,1-6H3,(H,73,89)(H,74,90)(H,75,83)(H,76,84)(H,77,87)(H,78,88)/t45-,46-,57-,58-,59?,60?,63-,64-/m0/s1
InChIKeyVHNWTLRZIPQOHK-ZPQQMWTISA-N
XLogP4.43
TPSA279.90 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.60
LogP ≤ 54.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze N-[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-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-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The IUPAC name of N-[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide (CID 88927161) is N-[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The canonical SMILES for N-[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(C)=O)CC1N(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C3C[C@H](NC(C)=O)CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)C1CCCCC1.
What is the InChIKey of N-[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The InChIKey is VHNWTLRZIPQOHK-ZPQQMWTISA-N. The full InChI is InChI=1S/C70H94N12O10/c1-45(71-5)65(87)77-63(53-23-15-9-16-24-53)69(91)81-43-57(75-47(3)83)39-59(81)79(37-35-49-19-11-7-12-20-49)61(85)41-73-67(89)55-31-27-51(28-32-55)52-29-33-56(34-30-52)68(90)74-42-62(86)80(38-36-50-21-13-8-14-22-50)60-40-58(76-48(4)84)44-82(60)70(92)64(54-25-17-10-18-26-54)78-66(88)46(2)72-6/h7-8,11-14,19-22,27-34,45-46,53-54,57-60,63-64,71-72H,9-10,15-18,23-26,35-44H2,1-6H3,(H,73,89)(H,74,90)(H,75,83)(H,76,84)(H,77,87)(H,78,88)/t45-,46-,57-,58-,59?,60?,63-,64-/m0/s1.
What are the key properties of N-[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
N-[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide has a molecular weight of 1263.60 g/mol, XLogP of 4.43, 27 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 88927161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).