[1-[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C62H95N11O11S — CID 90277360

About [1-[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[1-[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 90277360) has the molecular formula C62H95N11O11S and a molecular weight of 1202.57 g/mol. Its IUPAC name is [1-[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [1-[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 90277360
• Molecular Formula: C62H95N11O11S
• Molecular Weight: 1202.57 g/mol
• Exact Mass: 1201.69
• IUPAC Name: [1-[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OC(C(=O)N1CCN(C)CC1)c1ccc(NC(=O)[C@@H](C)CCCNC(N)=O)cc1)C(C)C
• InChI: InChI=1S/C62H95N11O11S/c1-14-40(6)52(48(82-12)37-49(74)73-30-19-23-47(73)53(83-13)42(8)56(76)67-46(58-64-29-35-85-58)36-43-21-16-15-17-22-43)70(10)59(78)50(38(2)3)68-57(77)51(39(4)5)71(11)62(81)84-54(60(79)72-33-31-69(9)32-34-72)44-24-26-45(27-25-44)66-55(75)41(7)20-18-28-65-61(63)80/h15-17,21-22,24-27,29,35,38-42,46-48,50-54H,14,18-20,23,28,30-34,36-37H2,1-13H3,(H,66,75)(H,67,76)(H,68,77)(H3,63,65,80)/t40-,41-,42+,46-,47-,48+,50-,51-,52-,53+,54?/m0/s1
• InChIKey: PRFVCUHXWXSRFN-CQPFYMDJSA-N
• XLogP: 6.24
• TPSA: 267.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.57
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [1-[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 90277360) is [1-[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [1-[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [1-[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OC(C(=O)N1CCN(C)CC1)c1ccc(NC(=O)[C@@H](C)CCCNC(N)=O)cc1)C(C)C.

What is the InChIKey of [1-[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is PRFVCUHXWXSRFN-CQPFYMDJSA-N. The full InChI is InChI=1S/C62H95N11O11S/c1-14-40(6)52(48(82-12)37-49(74)73-30-19-23-47(73)53(83-13)42(8)56(76)67-46(58-64-29-35-85-58)36-43-21-16-15-17-22-43)70(10)59(78)50(38(2)3)68-57(77)51(39(4)5)71(11)62(81)84-54(60(79)72-33-31-69(9)32-34-72)44-24-26-45(27-25-44)66-55(75)41(7)20-18-28-65-61(63)80/h15-17,21-22,24-27,29,35,38-42,46-48,50-54H,14,18-20,23,28,30-34,36-37H2,1-13H3,(H,66,75)(H,67,76)(H,68,77)(H3,63,65,80)/t40-,41-,42+,46-,47-,48+,50-,51-,52-,53+,54?/m0/s1.

What are the key properties of [1-[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[1-[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1202.57 g/mol, XLogP of 6.24, 30 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 90277360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).