[4-[[[(3S)-10-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-methyl-4,5-dioxodecan-3-yl]amino]methylamino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

C68H106N6O13 — CID 159125572

About [4-[[[(3S)-10-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-methyl-4,5-dioxodecan-3-yl]amino]methylamino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

[4-[[[(3S)-10-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-methyl-4,5-dioxodecan-3-yl]amino]methylamino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (PubChem CID 159125572) has the molecular formula C68H106N6O13 and a molecular weight of 1215.62 g/mol. Its IUPAC name is [4-[[[(3S)-10-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-methyl-4,5-dioxodecan-3-yl]amino]methylamino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[[(3S)-10-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-methyl-4,5-dioxodecan-3-yl]amino]methylamino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
• PubChem CID: 159125572
• Molecular Formula: C68H106N6O13
• Molecular Weight: 1215.62 g/mol
• Exact Mass: 1214.78
• IUPAC Name: [4-[[[(3S)-10-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-methyl-4,5-dioxodecan-3-yl]amino]methylamino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-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)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NCN[C@H](C(=O)C(=O)CCCCCN2C(=O)CC(C(C)C)C2=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C68H106N6O13/c1-17-45(10)62(57(85-15)38-59(79)73-34-24-27-53(73)65(86-16)47(12)55(76)35-46(11)63(80)49-25-20-18-21-26-49)71(13)66(82)51(41(2)3)36-56(77)61(44(8)9)72(14)68(84)87-39-48-29-31-50(32-30-48)69-40-70-60(43(6)7)64(81)54(75)28-22-19-23-33-74-58(78)37-52(42(4)5)67(74)83/h18,20-21,25-26,29-32,41-47,51-53,57,60-63,65,69-70,80H,17,19,22-24,27-28,33-40H2,1-16H3/t45-,46-,47-,51-,52?,53-,57+,60-,61-,62-,63+,65+/m0/s1
• InChIKey: KGFOXPDXWPOWOR-RACVMYJWSA-N
• XLogP: 9.47
• TPSA: 238.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.62
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[(3S)-10-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-methyl-4,5-dioxodecan-3-yl]amino]methylamino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The IUPAC name of [4-[[[(3S)-10-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-methyl-4,5-dioxodecan-3-yl]amino]methylamino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (CID 159125572) is [4-[[[(3S)-10-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-methyl-4,5-dioxodecan-3-yl]amino]methylamino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[[(3S)-10-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-methyl-4,5-dioxodecan-3-yl]amino]methylamino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[[(3S)-10-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-methyl-4,5-dioxodecan-3-yl]amino]methylamino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-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)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NCN[C@H](C(=O)C(=O)CCCCCN2C(=O)CC(C(C)C)C2=O)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[[(3S)-10-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-methyl-4,5-dioxodecan-3-yl]amino]methylamino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The InChIKey is KGFOXPDXWPOWOR-RACVMYJWSA-N. The full InChI is InChI=1S/C68H106N6O13/c1-17-45(10)62(57(85-15)38-59(79)73-34-24-27-53(73)65(86-16)47(12)55(76)35-46(11)63(80)49-25-20-18-21-26-49)71(13)66(82)51(41(2)3)36-56(77)61(44(8)9)72(14)68(84)87-39-48-29-31-50(32-30-48)69-40-70-60(43(6)7)64(81)54(75)28-22-19-23-33-74-58(78)37-52(42(4)5)67(74)83/h18,20-21,25-26,29-32,41-47,51-53,57,60-63,65,69-70,80H,17,19,22-24,27-28,33-40H2,1-16H3/t45-,46-,47-,51-,52?,53-,57+,60-,61-,62-,63+,65+/m0/s1.

What are the key properties of [4-[[[(3S)-10-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-methyl-4,5-dioxodecan-3-yl]amino]methylamino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

[4-[[[(3S)-10-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-methyl-4,5-dioxodecan-3-yl]amino]methylamino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate has a molecular weight of 1215.62 g/mol, XLogP of 9.47, 38 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[(3S)-10-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-methyl-4,5-dioxodecan-3-yl]amino]methylamino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 159125572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).