[1-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-hydroxy-1-[(2R)-2-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]cyclopentyl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C86H130N12O20S — CID 118671377

About [1-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-hydroxy-1-[(2R)-2-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]cyclopentyl]-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-[[(2S)-6-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-hydroxy-1-[(2R)-2-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]cyclopentyl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 118671377) has the molecular formula C86H130N12O20S and a molecular weight of 1684.12 g/mol. Its IUPAC name is [1-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-hydroxy-1-[(2R)-2-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]cyclopentyl]-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-[[(2S)-6-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-hydroxy-1-[(2R)-2-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]cyclopentyl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 118671377
• Molecular Formula: C86H130N12O20S
• Molecular Weight: 1684.12 g/mol
• Exact Mass: 1682.92
• IUPAC Name: [1-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-hydroxy-1-[(2R)-2-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]cyclopentyl]-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](O)CC(=O)C1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)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](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCOCCOCCOCCNC(=O)CCC2C(=O)C=CC2=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C86H130N12O20S/c1-14-56(8)75(71(103)52-70(102)62-22-18-23-63(62)76(113-13)57(9)78(105)93-67(82-89-36-49-119-82)50-58-20-16-15-17-21-58)96(11)83(109)73(54(4)5)94-81(108)74(55(6)7)97(12)86(112)118-77(84(110)98-39-37-95(10)38-40-98)59-25-27-60(28-26-59)91-80(107)66(24-19-34-90-85(87)111)92-79(106)65(53(2)3)51-61(99)33-41-114-43-45-116-47-48-117-46-44-115-42-35-88-72(104)32-29-64-68(100)30-31-69(64)101/h15-17,20-21,25-28,30-31,36,49,53-57,62-67,71,73-77,103H,14,18-19,22-24,29,32-35,37-48,50-52H2,1-13H3,(H,88,104)(H,91,107)(H,92,106)(H,93,105)(H,94,108)(H3,87,90,111)/t56-,57+,62?,63+,65-,66-,67-,71+,73-,74-,75-,76+,77?/m0/s1
• InChIKey: URKSHSZVUPGBJN-VZBYMYKKSA-N
• XLogP: 6.33
• TPSA: 421.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 53
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1684.12
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-hydroxy-1-[(2R)-2-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]cyclopentyl]-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-[[(2S)-6-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-hydroxy-1-[(2R)-2-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]cyclopentyl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 118671377) is [1-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-hydroxy-1-[(2R)-2-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]cyclopentyl]-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-[[(2S)-6-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-hydroxy-1-[(2R)-2-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]cyclopentyl]-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-[[(2S)-6-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-hydroxy-1-[(2R)-2-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]cyclopentyl]-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](O)CC(=O)C1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)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](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCOCCOCCOCCNC(=O)CCC2C(=O)C=CC2=O)C(C)C)cc1)C(C)C.

What is the InChIKey of [1-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-hydroxy-1-[(2R)-2-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]cyclopentyl]-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 URKSHSZVUPGBJN-VZBYMYKKSA-N. The full InChI is InChI=1S/C86H130N12O20S/c1-14-56(8)75(71(103)52-70(102)62-22-18-23-63(62)76(113-13)57(9)78(105)93-67(82-89-36-49-119-82)50-58-20-16-15-17-21-58)96(11)83(109)73(54(4)5)94-81(108)74(55(6)7)97(12)86(112)118-77(84(110)98-39-37-95(10)38-40-98)59-25-27-60(28-26-59)91-80(107)66(24-19-34-90-85(87)111)92-79(106)65(53(2)3)51-61(99)33-41-114-43-45-116-47-48-117-46-44-115-42-35-88-72(104)32-29-64-68(100)30-31-69(64)101/h15-17,20-21,25-28,30-31,36,49,53-57,62-67,71,73-77,103H,14,18-19,22-24,29,32-35,37-48,50-52H2,1-13H3,(H,88,104)(H,91,107)(H,92,106)(H,93,105)(H,94,108)(H3,87,90,111)/t56-,57+,62?,63+,65-,66-,67-,71+,73-,74-,75-,76+,77?/m0/s1.

What are the key properties of [1-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-hydroxy-1-[(2R)-2-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]cyclopentyl]-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-[[(2S)-6-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-hydroxy-1-[(2R)-2-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]cyclopentyl]-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 1684.12 g/mol, XLogP of 6.33, 53 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-hydroxy-1-[(2R)-2-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]cyclopentyl]-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 118671377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).