bis(N-[(2S)-1-anilino-7-[1-[6-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide);N-[(2S)-1-anilino-7-[1-[6-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide;N'-[(2S)-1-[[(2S)-1-[4-[[(6S)-7-anilino-7-oxo-6-[(5-oxopyrrolidine-2-carbonyl)amino]heptyl]sulfanylmethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylheptanediamide

C161H234N28O31S5 — CID 160926179

About bis(N-[(2S)-1-anilino-7-[1-[6-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide);N-[(2S)-1-anilino-7-[1-[6-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide;N'-[(2S)-1-[[(2S)-1-[4-[[(6S)-7-anilino-7-oxo-6-[(5-oxopyrrolidine-2-carbonyl)amino]heptyl]sulfanylmethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylheptanediamide

bis(N-[(2S)-1-anilino-7-[1-[6-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide);N-[(2S)-1-anilino-7-[1-[6-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide;N'-[(2S)-1-[[(2S)-1-[4-[[(6S)-7-anilino-7-oxo-6-[(5-oxopyrrolidine-2-carbonyl)amino]heptyl]sulfanylmethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylheptanediamide (PubChem CID 160926179) has the molecular formula C161H234N28O31S5 and a molecular weight of 3218.14 g/mol. Its IUPAC name is bis(N-[(2S)-1-anilino-7-[1-[6-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide);N-[(2S)-1-anilino-7-[1-[6-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide;N'-[(2S)-1-[[(2S)-1-[4-[[(6S)-7-anilino-7-oxo-6-[(5-oxopyrrolidine-2-carbonyl)amino]heptyl]sulfanylmethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylheptanediamide.

Molecular Properties

• Compound Name: bis(N-[(2S)-1-anilino-7-[1-[6-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide);N-[(2S)-1-anilino-7-[1-[6-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide;N'-[(2S)-1-[[(2S)-1-[4-[[(6S)-7-anilino-7-oxo-6-[(5-oxopyrrolidine-2-carbonyl)amino]heptyl]sulfanylmethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylheptanediamide
• PubChem CID: 160926179
• Molecular Formula: C161H234N28O31S5
• Molecular Weight: 3218.14 g/mol
• Exact Mass: 3215.62
• IUPAC Name: bis(N-[(2S)-1-anilino-7-[1-[6-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide);N-[(2S)-1-anilino-7-[1-[6-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide;N'-[(2S)-1-[[(2S)-1-[4-[[(6S)-7-anilino-7-oxo-6-[(5-oxopyrrolidine-2-carbonyl)amino]heptyl]sulfanylmethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylheptanediamide
• SMILES: CNC(=O)C1CCC(CNC(=O)CCCCCN2C(=O)CC(SCCCCC[C@H](NC(=O)C3CCC(=O)N3)C(=O)Nc3ccccc3)C2=O)CC1.CNC(=O)C1CCC(CNC(=O)CCCCCN2C(=O)CC(SCCCCC[C@H](NC(=O)C3CCC(=O)N3)C(=O)Nc3ccccc3)C2=O)CC1.CNC(=O)CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CSCCCCC[C@H](NC(=O)C2CCC(=O)N2)C(=O)Nc2ccccc2)cc1)C(C)C.CSC1CC(=O)N(CCNC(=O)C2CCC(CNC(=O)CCCCCN3C(=O)CC(SCCCCC[C@H](NC(=O)C4CCC(=O)N4)C(=O)Nc4ccccc4)C3=O)CC2)C1=O
• InChI: InChI=1S/C44H65N9O8S.C43H61N7O9S2.2C37H54N6O7S/c1-29(2)39(53-37(55)19-11-5-10-18-36(54)46-3)43(60)52-34(17-13-26-47-44(45)61)41(58)49-32-22-20-30(21-23-32)28-62-27-12-6-9-16-33(40(57)48-31-14-7-4-8-15-31)51-42(59)35-24-25-38(56)50-35;1-60-33-25-37(53)50(42(33)58)23-21-44-39(55)29-17-15-28(16-18-29)27-45-35(51)14-8-3-9-22-49-38(54)26-34(43(49)59)61-24-10-4-7-13-31(40(56)46-30-11-5-2-6-12-30)48-41(57)32-19-20-36(52)47-32;2*1-38-34(47)26-17-15-25(16-18-26)24-39-31(44)14-8-3-9-21-43-33(46)23-30(37(43)50)51-22-10-4-7-13-28(35(48)40-27-11-5-2-6-12-27)42-36(49)29-19-20-32(45)41-29/h4,7-8,14-15,20-23,29,33-35,39H,5-6,9-13,16-19,24-28H2,1-3H3,(H,46,54)(H,48,57)(H,49,58)(H,50,56)(H,51,59)(H,52,60)(H,53,55)(H3,45,47,61);2,5-6,11-12,28-29,31-34H,3-4,7-10,13-27H2,1H3,(H,44,55)(H,45,51)(H,46,56)(H,47,52)(H,48,57);2*2,5-6,11-12,25-26,28-30H,3-4,7-10,13-24H2,1H3,(H,38,47)(H,39,44)(H,40,48)(H,41,45)(H,42,49)/t33-,34-,35?,39-;28?,29?,31-,32?,33?,34?;2*25?,26?,28-,29?,30?/m0000/s1
• InChIKey: SSQZKQAHXPMFQS-LVVUXVEUSA-N
• XLogP: 12.57
• TPSA: 844.84 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 36
• Rotatable Bonds: 92
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3218.14
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N-[(2S)-1-anilino-7-[1-[6-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide);N-[(2S)-1-anilino-7-[1-[6-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide;N'-[(2S)-1-[[(2S)-1-[4-[[(6S)-7-anilino-7-oxo-6-[(5-oxopyrrolidine-2-carbonyl)amino]heptyl]sulfanylmethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylheptanediamide?

The IUPAC name of bis(N-[(2S)-1-anilino-7-[1-[6-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide);N-[(2S)-1-anilino-7-[1-[6-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide;N'-[(2S)-1-[[(2S)-1-[4-[[(6S)-7-anilino-7-oxo-6-[(5-oxopyrrolidine-2-carbonyl)amino]heptyl]sulfanylmethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylheptanediamide (CID 160926179) is bis(N-[(2S)-1-anilino-7-[1-[6-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide);N-[(2S)-1-anilino-7-[1-[6-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide;N'-[(2S)-1-[[(2S)-1-[4-[[(6S)-7-anilino-7-oxo-6-[(5-oxopyrrolidine-2-carbonyl)amino]heptyl]sulfanylmethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylheptanediamide.

What is the SMILES notation for bis(N-[(2S)-1-anilino-7-[1-[6-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide);N-[(2S)-1-anilino-7-[1-[6-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide;N'-[(2S)-1-[[(2S)-1-[4-[[(6S)-7-anilino-7-oxo-6-[(5-oxopyrrolidine-2-carbonyl)amino]heptyl]sulfanylmethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylheptanediamide?

The canonical SMILES for bis(N-[(2S)-1-anilino-7-[1-[6-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide);N-[(2S)-1-anilino-7-[1-[6-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide;N'-[(2S)-1-[[(2S)-1-[4-[[(6S)-7-anilino-7-oxo-6-[(5-oxopyrrolidine-2-carbonyl)amino]heptyl]sulfanylmethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylheptanediamide is CNC(=O)C1CCC(CNC(=O)CCCCCN2C(=O)CC(SCCCCC[C@H](NC(=O)C3CCC(=O)N3)C(=O)Nc3ccccc3)C2=O)CC1.CNC(=O)C1CCC(CNC(=O)CCCCCN2C(=O)CC(SCCCCC[C@H](NC(=O)C3CCC(=O)N3)C(=O)Nc3ccccc3)C2=O)CC1.CNC(=O)CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CSCCCCC[C@H](NC(=O)C2CCC(=O)N2)C(=O)Nc2ccccc2)cc1)C(C)C.CSC1CC(=O)N(CCNC(=O)C2CCC(CNC(=O)CCCCCN3C(=O)CC(SCCCCC[C@H](NC(=O)C4CCC(=O)N4)C(=O)Nc4ccccc4)C3=O)CC2)C1=O.

What is the InChIKey of bis(N-[(2S)-1-anilino-7-[1-[6-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide);N-[(2S)-1-anilino-7-[1-[6-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide;N'-[(2S)-1-[[(2S)-1-[4-[[(6S)-7-anilino-7-oxo-6-[(5-oxopyrrolidine-2-carbonyl)amino]heptyl]sulfanylmethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylheptanediamide?

The InChIKey is SSQZKQAHXPMFQS-LVVUXVEUSA-N. The full InChI is InChI=1S/C44H65N9O8S.C43H61N7O9S2.2C37H54N6O7S/c1-29(2)39(53-37(55)19-11-5-10-18-36(54)46-3)43(60)52-34(17-13-26-47-44(45)61)41(58)49-32-22-20-30(21-23-32)28-62-27-12-6-9-16-33(40(57)48-31-14-7-4-8-15-31)51-42(59)35-24-25-38(56)50-35;1-60-33-25-37(53)50(42(33)58)23-21-44-39(55)29-17-15-28(16-18-29)27-45-35(51)14-8-3-9-22-49-38(54)26-34(43(49)59)61-24-10-4-7-13-31(40(56)46-30-11-5-2-6-12-30)48-41(57)32-19-20-36(52)47-32;2*1-38-34(47)26-17-15-25(16-18-26)24-39-31(44)14-8-3-9-21-43-33(46)23-30(37(43)50)51-22-10-4-7-13-28(35(48)40-27-11-5-2-6-12-27)42-36(49)29-19-20-32(45)41-29/h4,7-8,14-15,20-23,29,33-35,39H,5-6,9-13,16-19,24-28H2,1-3H3,(H,46,54)(H,48,57)(H,49,58)(H,50,56)(H,51,59)(H,52,60)(H,53,55)(H3,45,47,61);2,5-6,11-12,28-29,31-34H,3-4,7-10,13-27H2,1H3,(H,44,55)(H,45,51)(H,46,56)(H,47,52)(H,48,57);2*2,5-6,11-12,25-26,28-30H,3-4,7-10,13-24H2,1H3,(H,38,47)(H,39,44)(H,40,48)(H,41,45)(H,42,49)/t33-,34-,35?,39-;28?,29?,31-,32?,33?,34?;2*25?,26?,28-,29?,30?/m0000/s1.

What are the key properties of bis(N-[(2S)-1-anilino-7-[1-[6-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide);N-[(2S)-1-anilino-7-[1-[6-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide;N'-[(2S)-1-[[(2S)-1-[4-[[(6S)-7-anilino-7-oxo-6-[(5-oxopyrrolidine-2-carbonyl)amino]heptyl]sulfanylmethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylheptanediamide?

bis(N-[(2S)-1-anilino-7-[1-[6-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide);N-[(2S)-1-anilino-7-[1-[6-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide;N'-[(2S)-1-[[(2S)-1-[4-[[(6S)-7-anilino-7-oxo-6-[(5-oxopyrrolidine-2-carbonyl)amino]heptyl]sulfanylmethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylheptanediamide has a molecular weight of 3218.14 g/mol, XLogP of 12.57, 92 rotatable bonds, 24 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[(2S)-1-anilino-7-[1-[6-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide);N-[(2S)-1-anilino-7-[1-[6-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide;N'-[(2S)-1-[[(2S)-1-[4-[[(6S)-7-anilino-7-oxo-6-[(5-oxopyrrolidine-2-carbonyl)amino]heptyl]sulfanylmethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylheptanediamide is sourced from PubChem (CID 160926179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).