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

C68H92N10O8 — CID 88927033

IUPACN-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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)C1N(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C3[C@@H](C)CCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C68H92N10O8/c1-45-35-39-77(67(85)59(53-23-15-9-16-24-53)73-61(81)47(3)69-5)65(45)75(41-37-49-19-11-7-12-20-49)57(79)43-71-63(83)55-31-27-51(28-32-55)52-29-33-56(34-30-52)64(84)72-44-58(80)76(42-38-50-21-13-8-14-22-50)66-46(2)36-40-78(66)68(86)60(54-25-17-10-18-26-54)74-62(82)48(4)70-6/h7-8,11-14,19-22,27-34,45-48,53-54,59-60,65-66,69-70H,9-10,15-18,23-26,35-44H2,1-6H3,(H,71,83)(H,72,84)(H,73,81)(H,74,82)/t45-,46-,47-,48-,59-,60-,65?,66?/m0/s1
InChIKeyWANXUILLYRJRPW-NIFDPAEASA-N
MW1177.55 g/mol
LogP6.69
Rot. Bonds25

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

N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide (PubChem CID 88927033) has the molecular formula C68H92N10O8 and a molecular weight of 1177.55 g/mol. Its IUPAC name is N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
PubChem CID88927033
Molecular FormulaC68H92N10O8
Molecular Weight1177.55 g/mol
Exact Mass1176.71
IUPAC NameN-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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)C1N(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C3[C@@H](C)CCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C68H92N10O8/c1-45-35-39-77(67(85)59(53-23-15-9-16-24-53)73-61(81)47(3)69-5)65(45)75(41-37-49-19-11-7-12-20-49)57(79)43-71-63(83)55-31-27-51(28-32-55)52-29-33-56(34-30-52)64(84)72-44-58(80)76(42-38-50-21-13-8-14-22-50)66-46(2)36-40-78(66)68(86)60(54-25-17-10-18-26-54)74-62(82)48(4)70-6/h7-8,11-14,19-22,27-34,45-48,53-54,59-60,65-66,69-70H,9-10,15-18,23-26,35-44H2,1-6H3,(H,71,83)(H,72,84)(H,73,81)(H,74,82)/t45-,46-,47-,48-,59-,60-,65?,66?/m0/s1
InChIKeyWANXUILLYRJRPW-NIFDPAEASA-N
XLogP6.69
TPSA221.70 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.55
LogP ≤ 56.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The IUPAC name of N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide (CID 88927033) is N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The canonical SMILES for N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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)C1N(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C3[C@@H](C)CCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)C1CCCCC1.
What is the InChIKey of N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The InChIKey is WANXUILLYRJRPW-NIFDPAEASA-N. The full InChI is InChI=1S/C68H92N10O8/c1-45-35-39-77(67(85)59(53-23-15-9-16-24-53)73-61(81)47(3)69-5)65(45)75(41-37-49-19-11-7-12-20-49)57(79)43-71-63(83)55-31-27-51(28-32-55)52-29-33-56(34-30-52)64(84)72-44-58(80)76(42-38-50-21-13-8-14-22-50)66-46(2)36-40-78(66)68(86)60(54-25-17-10-18-26-54)74-62(82)48(4)70-6/h7-8,11-14,19-22,27-34,45-48,53-54,59-60,65-66,69-70H,9-10,15-18,23-26,35-44H2,1-6H3,(H,71,83)(H,72,84)(H,73,81)(H,74,82)/t45-,46-,47-,48-,59-,60-,65?,66?/m0/s1.
What are the key properties of N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide has a molecular weight of 1177.55 g/mol, XLogP of 6.69, 25 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methylpyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 88927033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).