[1-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;tritiomethane

C82H129N11O15S — CID 161387673

About [1-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;tritiomethane

[1-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;tritiomethane (PubChem CID 161387673) has the molecular formula C82H129N11O15S and a molecular weight of 1543.07 g/mol. Its IUPAC name is [1-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;tritiomethane.

Molecular Properties

• Compound Name: [1-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;tritiomethane
• PubChem CID: 161387673
• Molecular Formula: C82H129N11O15S
• Molecular Weight: 1543.07 g/mol
• Exact Mass: 1541.95
• IUPAC Name: [1-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;tritiomethane
• SMILES: CC(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OC(C(=O)N1CCN(C)CC1)c1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CCC2=O)C(C)C)cc1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C.[3H]C
• InChI: InChI=1S/C49H76N8O11.C32H49N3O4S.CH4/c1-30(2)37(33(7)58)29-39(60)44(32(5)6)55(9)49(67)68-45(47(65)56-26-24-54(8)25-27-56)34-16-18-36(19-17-34)52-46(64)35(14-13-22-51-48(50)66)28-38(59)43(31(3)4)53-40(61)15-11-10-12-23-57-41(62)20-21-42(57)63;1-7-22(2)31(34(4)5)29(39-6)20-30(38)35-16-11-14-27(35)26(21-36)23(3)28(37)19-25(32-33-15-17-40-32)18-24-12-9-8-10-13-24;/h16-19,30-32,35,37,43-45H,10-15,20-29H2,1-9H3,(H,52,64)(H,53,61)(H3,50,51,66);8-10,12-13,15,17,22-23,25-27,29,31,36H,7,11,14,16,18-21H2,1-6H3;1H4/t35-,37+,43+,44+,45?;22-,23+,25+,26+,27-,29+,31-;/m10./s1/i;;1T
• InChIKey: VSOJZQKYUICPEW-YFSLYDSUSA-N
• XLogP: 9.91
• TPSA: 337.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 43
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1543.07
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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 [1-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;tritiomethane?

The IUPAC name of [1-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;tritiomethane (CID 161387673) is [1-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;tritiomethane.

What is the SMILES notation for [1-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;tritiomethane?

The canonical SMILES for [1-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;tritiomethane is CC(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OC(C(=O)N1CCN(C)CC1)c1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CCC2=O)C(C)C)cc1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C.[3H]C.

What is the InChIKey of [1-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;tritiomethane?

The InChIKey is VSOJZQKYUICPEW-YFSLYDSUSA-N. The full InChI is InChI=1S/C49H76N8O11.C32H49N3O4S.CH4/c1-30(2)37(33(7)58)29-39(60)44(32(5)6)55(9)49(67)68-45(47(65)56-26-24-54(8)25-27-56)34-16-18-36(19-17-34)52-46(64)35(14-13-22-51-48(50)66)28-38(59)43(31(3)4)53-40(61)15-11-10-12-23-57-41(62)20-21-42(57)63;1-7-22(2)31(34(4)5)29(39-6)20-30(38)35-16-11-14-27(35)26(21-36)23(3)28(37)19-25(32-33-15-17-40-32)18-24-12-9-8-10-13-24;/h16-19,30-32,35,37,43-45H,10-15,20-29H2,1-9H3,(H,52,64)(H,53,61)(H3,50,51,66);8-10,12-13,15,17,22-23,25-27,29,31,36H,7,11,14,16,18-21H2,1-6H3;1H4/t35-,37+,43+,44+,45?;22-,23+,25+,26+,27-,29+,31-;/m10./s1/i;;1T.

What are the key properties of [1-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;tritiomethane?

[1-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;tritiomethane has a molecular weight of 1543.07 g/mol, XLogP of 9.91, 43 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(2R,3R,6R)-2-[(2S)-1-[(3R,4S,5S)-4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methyl-7-phenyl-6-(1,3-thiazol-2-yl)heptan-4-one;tritiomethane is sourced from PubChem (CID 161387673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).