[4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C73H116N10O13 — CID 130252151

About [4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 130252151) has the molecular formula C73H116N10O13 and a molecular weight of 1341.79 g/mol. Its IUPAC name is [4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-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: [4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 130252151
• Molecular Formula: C73H116N10O13
• Molecular Weight: 1341.79 g/mol
• Exact Mass: 1340.87
• IUPAC Name: [4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-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](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CC2CCC(CN)CC2)NC(=O)[C@@H](N[C@@H](C)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C73H116N10O13/c1-16-47(8)65(58(94-14)41-61(86)82-39-23-27-57(82)67(95-15)49(10)68(88)76-50(11)66(87)54-25-20-17-21-26-54)80(12)72(92)63(45(4)5)79-71(91)64(46(6)7)81(13)73(93)96-43-53-32-34-55(35-33-53)77-69(89)56(40-51-28-30-52(42-74)31-29-51)78-70(90)62(44(2)3)75-48(9)24-19-18-22-38-83-59(84)36-37-60(83)85/h17,20-21,25-26,32-37,44-52,56-58,62-67,75,87H,16,18-19,22-24,27-31,38-43,74H2,1-15H3,(H,76,88)(H,77,89)(H,78,90)(H,79,91)/t47-,48-,49+,50+,51?,52?,56-,57-,58+,62-,63-,64-,65-,66+,67+/m0/s1
• InChIKey: DMTCUVPRAQMGPR-NNTJSPJVSA-N
• XLogP: 7.65
• TPSA: 300.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1341.79
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	7
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)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-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 [4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 130252151) is [4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-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 [4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-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 [4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-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](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CC2CCC(CN)CC2)NC(=O)[C@@H](N[C@@H](C)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-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 DMTCUVPRAQMGPR-NNTJSPJVSA-N. The full InChI is InChI=1S/C73H116N10O13/c1-16-47(8)65(58(94-14)41-61(86)82-39-23-27-57(82)67(95-15)49(10)68(88)76-50(11)66(87)54-25-20-17-21-26-54)80(12)72(92)63(45(4)5)79-71(91)64(46(6)7)81(13)73(93)96-43-53-32-34-55(35-33-53)77-69(89)56(40-51-28-30-52(42-74)31-29-51)78-70(90)62(44(2)3)75-48(9)24-19-18-22-38-83-59(84)36-37-60(83)85/h17,20-21,25-26,32-37,44-52,56-58,62-67,75,87H,16,18-19,22-24,27-31,38-43,74H2,1-15H3,(H,76,88)(H,77,89)(H,78,90)(H,79,91)/t47-,48-,49+,50+,51?,52?,56-,57-,58+,62-,63-,64-,65-,66+,67+/m0/s1.

What are the key properties of [4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-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 1341.79 g/mol, XLogP of 7.65, 38 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-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 130252151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).