[2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate

C53H83N5O9 — CID 142183680

About [2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate

[2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate (PubChem CID 142183680) has the molecular formula C53H83N5O9 and a molecular weight of 934.27 g/mol. Its IUPAC name is [2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate.

Molecular Properties

• Compound Name: [2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate
• PubChem CID: 142183680
• Molecular Formula: C53H83N5O9
• Molecular Weight: 934.27 g/mol
• Exact Mass: 933.62
• IUPAC Name: [2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate
• SMILES: CCC(C)C(C(=O)N[C@H](C(=O)N(C)C(C(C)CC)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(OC(=O)CCCCC(=O)c1ccccc1)c1ccccc1)OC)C(C)C)N(C)C
• InChI: InChI=1S/C53H83N5O9/c1-14-35(5)47(57(11)53(64)46(34(3)4)55-52(63)48(56(9)10)36(6)15-2)43(65-12)33-44(60)58-32-24-29-41(58)49(66-13)37(7)51(62)54-38(8)50(40-27-20-17-21-28-40)67-45(61)31-23-22-30-42(59)39-25-18-16-19-26-39/h16-21,25-28,34-38,41,43,46-50H,14-15,22-24,29-33H2,1-13H3,(H,54,62)(H,55,63)/t35?,36?,37?,38?,41?,43?,46-,47?,48?,49?,50?/m0/s1
• InChIKey: SZFVMVSBWGRLBR-KMJODVOXSA-N
• XLogP: 7.26
• TPSA: 163.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.27
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate?

The IUPAC name of [2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate (CID 142183680) is [2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate.

What is the SMILES notation for [2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate?

The canonical SMILES for [2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate is CCC(C)C(C(=O)N[C@H](C(=O)N(C)C(C(C)CC)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(OC(=O)CCCCC(=O)c1ccccc1)c1ccccc1)OC)C(C)C)N(C)C.

What is the InChIKey of [2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate?

The InChIKey is SZFVMVSBWGRLBR-KMJODVOXSA-N. The full InChI is InChI=1S/C53H83N5O9/c1-14-35(5)47(57(11)53(64)46(34(3)4)55-52(63)48(56(9)10)36(6)15-2)43(65-12)33-44(60)58-32-24-29-41(58)49(66-13)37(7)51(62)54-38(8)50(40-27-20-17-21-28-40)67-45(61)31-23-22-30-42(59)39-25-18-16-19-26-39/h16-21,25-28,34-38,41,43,46-50H,14-15,22-24,29-33H2,1-13H3,(H,54,62)(H,55,63)/t35?,36?,37?,38?,41?,43?,46-,47?,48?,49?,50?/m0/s1.

What are the key properties of [2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate?

[2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate has a molecular weight of 934.27 g/mol, XLogP of 7.26, 28 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[1-[4-[[(2S)-2-[[2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 6-oxo-6-phenylhexanoate is sourced from PubChem (CID 142183680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).