methyl (2S)-2-[[(2S)-5-[(3S)-3-[(2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-methoxy-3-oxopropyl]-2-oxopyrrolidin-1-yl]-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

C35H64N6O8 — CID 170009487

About methyl (2S)-2-[[(2S)-5-[(3S)-3-[(2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-methoxy-3-oxopropyl]-2-oxopyrrolidin-1-yl]-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

methyl (2S)-2-[[(2S)-5-[(3S)-3-[(2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-methoxy-3-oxopropyl]-2-oxopyrrolidin-1-yl]-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 170009487) has the molecular formula C35H64N6O8 and a molecular weight of 696.93 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-5-[(3S)-3-[(2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-methoxy-3-oxopropyl]-2-oxopyrrolidin-1-yl]-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-5-[(3S)-3-[(2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-methoxy-3-oxopropyl]-2-oxopyrrolidin-1-yl]-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
• PubChem CID: 170009487
• Molecular Formula: C35H64N6O8
• Molecular Weight: 696.93 g/mol
• Exact Mass: 696.48
• IUPAC Name: methyl (2S)-2-[[(2S)-5-[(3S)-3-[(2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-methoxy-3-oxopropyl]-2-oxopyrrolidin-1-yl]-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
• SMILES: COC(=O)[C@H](C[C@@H]1CCNC1=O)NC[C@H](CC(C)(C)CN1CC[C@@H](C[C@H](NC[C@@H](N)CC(C)(C)C)C(=O)OC)C1=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H64N6O8/c1-33(2,3)17-24(36)19-38-27(31(45)48-10)16-23-12-14-41(29(23)43)21-35(7,8)18-25(40-32(46)49-34(4,5)6)20-39-26(30(44)47-9)15-22-11-13-37-28(22)42/h22-27,38-39H,11-21,36H2,1-10H3,(H,37,42)(H,40,46)/t22-,23-,24-,25-,26-,27-/m0/s1
• InChIKey: IMTIABMBBACIIF-QCOJBMJGSA-N
• XLogP: 2.09
• TPSA: 190.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.93
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-5-[(3S)-3-[(2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-methoxy-3-oxopropyl]-2-oxopyrrolidin-1-yl]-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-5-[(3S)-3-[(2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-methoxy-3-oxopropyl]-2-oxopyrrolidin-1-yl]-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (CID 170009487) is methyl (2S)-2-[[(2S)-5-[(3S)-3-[(2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-methoxy-3-oxopropyl]-2-oxopyrrolidin-1-yl]-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-5-[(3S)-3-[(2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-methoxy-3-oxopropyl]-2-oxopyrrolidin-1-yl]-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-5-[(3S)-3-[(2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-methoxy-3-oxopropyl]-2-oxopyrrolidin-1-yl]-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is COC(=O)[C@H](C[C@@H]1CCNC1=O)NC[C@H](CC(C)(C)CN1CC[C@@H](C[C@H](NC[C@@H](N)CC(C)(C)C)C(=O)OC)C1=O)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-2-[[(2S)-5-[(3S)-3-[(2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-methoxy-3-oxopropyl]-2-oxopyrrolidin-1-yl]-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

The InChIKey is IMTIABMBBACIIF-QCOJBMJGSA-N. The full InChI is InChI=1S/C35H64N6O8/c1-33(2,3)17-24(36)19-38-27(31(45)48-10)16-23-12-14-41(29(23)43)21-35(7,8)18-25(40-32(46)49-34(4,5)6)20-39-26(30(44)47-9)15-22-11-13-37-28(22)42/h22-27,38-39H,11-21,36H2,1-10H3,(H,37,42)(H,40,46)/t22-,23-,24-,25-,26-,27-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-5-[(3S)-3-[(2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-methoxy-3-oxopropyl]-2-oxopyrrolidin-1-yl]-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

methyl (2S)-2-[[(2S)-5-[(3S)-3-[(2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-methoxy-3-oxopropyl]-2-oxopyrrolidin-1-yl]-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 696.93 g/mol, XLogP of 2.09, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-5-[(3S)-3-[(2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-methoxy-3-oxopropyl]-2-oxopyrrolidin-1-yl]-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 170009487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).