[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3S)-7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C70H111N11O14 — CID 155002909

About [4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3S)-7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3S)-7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 155002909) has the molecular formula C70H111N11O14 and a molecular weight of 1330.72 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3S)-7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3S)-7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 155002909
• Molecular Formula: C70H111N11O14
• Molecular Weight: 1330.72 g/mol
• Exact Mass: 1329.83
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3S)-7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: C=C(CC(OC)C([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1)C(C)C)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1
• InChI: InChI=1S/C70H111N11O14/c1-17-44(8)60(54(93-15)39-46(10)80-37-25-29-53(80)62(94-16)47(11)63(85)73-48(12)61(84)50-26-20-18-21-27-50)78(13)68(90)58(42(4)5)77-66(88)59(43(6)7)79(14)70(92)95-40-49-31-33-51(34-32-49)74-64(86)52(28-24-35-72-69(71)91)75-65(87)57(41(2)3)76-55(82)30-22-19-23-36-81-56(83)38-45(9)67(81)89/h18,20-21,26-27,31-34,41-45,47-48,52-54,57-62,84H,10,17,19,22-25,28-30,35-40H2,1-9,11-16H3,(H,73,85)(H,74,86)(H,75,87)(H,76,82)(H,77,88)(H3,71,72,91)/t44-,45?,47?,48?,52-,53?,54?,57?,58-,59?,60?,61?,62?/m0/s1
• InChIKey: PYEBXTCXEJWJMJ-ALKUQOFKSA-N
• XLogP: 6.53
• TPSA: 329.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1330.72
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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 [4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3S)-7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3S)-7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 155002909) is [4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3S)-7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3S)-7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3S)-7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is C=C(CC(OC)C([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1)C(C)C)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3S)-7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is PYEBXTCXEJWJMJ-ALKUQOFKSA-N. The full InChI is InChI=1S/C70H111N11O14/c1-17-44(8)60(54(93-15)39-46(10)80-37-25-29-53(80)62(94-16)47(11)63(85)73-48(12)61(84)50-26-20-18-21-27-50)78(13)68(90)58(42(4)5)77-66(88)59(43(6)7)79(14)70(92)95-40-49-31-33-51(34-32-49)74-64(86)52(28-24-35-72-69(71)91)75-65(87)57(41(2)3)76-55(82)30-22-19-23-36-81-56(83)38-45(9)67(81)89/h18,20-21,26-27,31-34,41-45,47-48,52-54,57-62,84H,10,17,19,22-25,28-30,35-40H2,1-9,11-16H3,(H,73,85)(H,74,86)(H,75,87)(H,76,82)(H,77,88)(H3,71,72,91)/t44-,45?,47?,48?,52-,53?,54?,57?,58-,59?,60?,61?,62?/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3S)-7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3S)-7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1330.72 g/mol, XLogP of 6.53, 39 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3S)-7-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methoxy-3-methyloct-7-en-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 155002909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).