[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-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;tritiomethane — IUPAC name, SMILES, InChIKey & properties

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-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;tritiomethane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;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-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;tritiomethane (PubChem CID 160672759) has the molecular formula C80H123N11O15S and a molecular weight of 1513.00 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-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;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-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;tritiomethane
PubChem CID	160672759
Molecular Formula	C80H123N11O15S
Molecular Weight	1513.00 g/mol
Exact Mass	1511.90
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-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;tritiomethane
SMILES	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(=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.[3H]C
InChI	InChI=1S/C79H119N11O15S.CH4/c1-14-52(8)72(65(104-13)47-69(98)89-37-22-26-61(89)60(48-91)53(9)62(92)45-57(75-81-35-42-106-75)43-54-23-17-15-18-24-54)86(11)76(100)59(49(2)3)46-64(94)71(51(6)7)87(12)79(103)105-73(77(101)88-40-38-85(10)39-41-88)55-28-30-58(31-29-55)83-74(99)56(25-21-34-82-78(80)102)44-63(93)70(50(4)5)84-66(95)27-19-16-20-36-90-67(96)32-33-68(90)97;/h15,17-18,23-24,28-31,35,42,49-53,56-57,59-61,65,70-73,91H,14,16,19-22,25-27,32-34,36-41,43-48H2,1-13H3,(H,83,99)(H,84,95)(H3,80,82,102);1H4/t52-,53+,56+,57+,59-,60+,61-,65+,70-,71-,72-,73?;/m0./s1/i;1T
InChIKey	RNDJUBBVIXWUKK-MMIAPLLESA-N
XLogP	9.23
TPSA	337.97 Å²
H-Bond Donors	5
H-Bond Acceptors	18
Rotatable Bonds	43
Heavy Atoms	107
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1513.00
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Analyze [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-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;tritiomethane with MolForge

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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-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;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-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;tritiomethane (CID 160672759) 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-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;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-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;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-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;tritiomethane is 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(=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.[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-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;tritiomethane?

The InChIKey is RNDJUBBVIXWUKK-MMIAPLLESA-N. The full InChI is InChI=1S/C79H119N11O15S.CH4/c1-14-52(8)72(65(104-13)47-69(98)89-37-22-26-61(89)60(48-91)53(9)62(92)45-57(75-81-35-42-106-75)43-54-23-17-15-18-24-54)86(11)76(100)59(49(2)3)46-64(94)71(51(6)7)87(12)79(103)105-73(77(101)88-40-38-85(10)39-41-88)55-28-30-58(31-29-55)83-74(99)56(25-21-34-82-78(80)102)44-63(93)70(50(4)5)84-66(95)27-19-16-20-36-90-67(96)32-33-68(90)97;/h15,17-18,23-24,28-31,35,42,49-53,56-57,59-61,65,70-73,91H,14,16,19-22,25-27,32-34,36-41,43-48H2,1-13H3,(H,83,99)(H,84,95)(H3,80,82,102);1H4/t52-,53+,56+,57+,59-,60+,61-,65+,70-,71-,72-,73?;/m0./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-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;tritiomethane?

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-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;tritiomethane is sourced from PubChem (CID 160672759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).