4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C60H86N10O10S2 — CID 143889090

About 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 143889090) has the molecular formula C60H86N10O10S2 and a molecular weight of 1171.54 g/mol. Its IUPAC name is 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• PubChem CID: 143889090
• Molecular Formula: C60H86N10O10S2
• Molecular Weight: 1171.54 g/mol
• Exact Mass: 1170.60
• IUPAC Name: 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](CN(CCc4ccccc4)S(C)(=O)=O)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1CN(CCc1ccccc1)S(C)(=O)=O)C1=CCCCC1
• InChI: InChI=1S/C60H86N10O10S2/c1-41(61-3)55(71)65-53(45-23-15-9-16-24-45)59(75)69-37-49(35-51(69)39-67(81(5,77)78)33-31-43-19-11-7-12-20-43)63-57(73)47-27-29-48(30-28-47)58(74)64-50-36-52(40-68(82(6,79)80)34-32-44-21-13-8-14-22-44)70(38-50)60(76)54(46-25-17-10-18-26-46)66-56(72)42(2)62-4/h7-8,11-14,19-23,27-30,41-42,46,49-54,61-62H,9-10,15-18,24-26,31-40H2,1-6H3,(H,63,73)(H,64,74)(H,65,71)(H,66,72)/t41-,42-,49-,50-,51-,52-,53-,54-/m0/s1
• InChIKey: RWVXTLCZKBFLNM-IVEWBXRVSA-N
• XLogP: 3.36
• TPSA: 255.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.54
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 143889090) is 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](CN(CCc4ccccc4)S(C)(=O)=O)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1CN(CCc1ccccc1)S(C)(=O)=O)C1=CCCCC1.

What is the InChIKey of 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The InChIKey is RWVXTLCZKBFLNM-IVEWBXRVSA-N. The full InChI is InChI=1S/C60H86N10O10S2/c1-41(61-3)55(71)65-53(45-23-15-9-16-24-45)59(75)69-37-49(35-51(69)39-67(81(5,77)78)33-31-43-19-11-7-12-20-43)63-57(73)47-27-29-48(30-28-47)58(74)64-50-36-52(40-68(82(6,79)80)34-32-44-21-13-8-14-22-44)70(38-50)60(76)54(46-25-17-10-18-26-46)66-56(72)42(2)62-4/h7-8,11-14,19-23,27-30,41-42,46,49-54,61-62H,9-10,15-18,24-26,31-40H2,1-6H3,(H,63,73)(H,64,74)(H,65,71)(H,66,72)/t41-,42-,49-,50-,51-,52-,53-,54-/m0/s1.

What are the key properties of 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1171.54 g/mol, XLogP of 3.36, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 143889090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).