[(2S)-1-[[(2R)-1-[(2S)-1-butoxy-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl] (2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoate

C63H98N4O15 — CID 170287487

About [(2S)-1-[[(2R)-1-[(2S)-1-butoxy-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl] (2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoate

[(2S)-1-[[(2R)-1-[(2S)-1-butoxy-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl] (2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoate (PubChem CID 170287487) has the molecular formula C63H98N4O15 and a molecular weight of 1151.49 g/mol. Its IUPAC name is [(2S)-1-[[(2R)-1-[(2S)-1-butoxy-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl] (2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoate.

Molecular Properties

• Compound Name: [(2S)-1-[[(2R)-1-[(2S)-1-butoxy-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl] (2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoate
• PubChem CID: 170287487
• Molecular Formula: C63H98N4O15
• Molecular Weight: 1151.49 g/mol
• Exact Mass: 1150.70
• IUPAC Name: [(2S)-1-[[(2R)-1-[(2S)-1-butoxy-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl] (2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoate
• SMILES: CCCCOC(=O)[C@H](C)OC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc1ccc(C)cc1)OC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)OC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc1ccc(C)cc1)OC(=O)[C@@H](CC(C)C)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C63H98N4O15/c1-21-22-31-77-57(71)45(13)79-59(73)49(33-39(4)5)66(19)55(69)52(36-46-27-23-42(10)24-28-46)80-60(74)50(34-40(6)7)64(17)54(68)44(12)78-58(72)48(32-38(2)3)65(18)56(70)53(37-47-29-25-43(11)26-30-47)81-61(75)51(35-41(8)9)67(20)62(76)82-63(14,15)16/h23-30,38-41,44-45,48-53H,21-22,31-37H2,1-20H3/t44-,45-,48+,49+,50+,51+,52-,53-/m0/s1
• InChIKey: CAYCGTNXTYLOKT-SCQYQQNISA-N
• XLogP: 9.02
• TPSA: 221.97 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.49
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2R)-1-[(2S)-1-butoxy-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl] (2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoate?

The IUPAC name of [(2S)-1-[[(2R)-1-[(2S)-1-butoxy-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl] (2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoate (CID 170287487) is [(2S)-1-[[(2R)-1-[(2S)-1-butoxy-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl] (2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoate.

What is the SMILES notation for [(2S)-1-[[(2R)-1-[(2S)-1-butoxy-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl] (2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoate?

The canonical SMILES for [(2S)-1-[[(2R)-1-[(2S)-1-butoxy-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl] (2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoate is CCCCOC(=O)[C@H](C)OC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc1ccc(C)cc1)OC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)OC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc1ccc(C)cc1)OC(=O)[C@@H](CC(C)C)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of [(2S)-1-[[(2R)-1-[(2S)-1-butoxy-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl] (2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoate?

The InChIKey is CAYCGTNXTYLOKT-SCQYQQNISA-N. The full InChI is InChI=1S/C63H98N4O15/c1-21-22-31-77-57(71)45(13)79-59(73)49(33-39(4)5)66(19)55(69)52(36-46-27-23-42(10)24-28-46)80-60(74)50(34-40(6)7)64(17)54(68)44(12)78-58(72)48(32-38(2)3)65(18)56(70)53(37-47-29-25-43(11)26-30-47)81-61(75)51(35-41(8)9)67(20)62(76)82-63(14,15)16/h23-30,38-41,44-45,48-53H,21-22,31-37H2,1-20H3/t44-,45-,48+,49+,50+,51+,52-,53-/m0/s1.

What are the key properties of [(2S)-1-[[(2R)-1-[(2S)-1-butoxy-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl] (2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoate?

[(2S)-1-[[(2R)-1-[(2S)-1-butoxy-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl] (2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoate has a molecular weight of 1151.49 g/mol, XLogP of 9.02, 31 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2R)-1-[(2S)-1-butoxy-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl] (2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoate is sourced from PubChem (CID 170287487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).