methyl N-[(1R)-2-[(2S)-2-[[7-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-oxopyrrolidine-2-carbonyl]amino]-9,9-dipentylfluoren-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C53H62N6O9 — CID 155005373

About methyl N-[(1R)-2-[(2S)-2-[[7-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-oxopyrrolidine-2-carbonyl]amino]-9,9-dipentylfluoren-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[[7-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-oxopyrrolidine-2-carbonyl]amino]-9,9-dipentylfluoren-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 155005373) has the molecular formula C53H62N6O9 and a molecular weight of 927.11 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[[7-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-oxopyrrolidine-2-carbonyl]amino]-9,9-dipentylfluoren-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[[7-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-oxopyrrolidine-2-carbonyl]amino]-9,9-dipentylfluoren-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 155005373
• Molecular Formula: C53H62N6O9
• Molecular Weight: 927.11 g/mol
• Exact Mass: 926.46
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[[7-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-oxopyrrolidine-2-carbonyl]amino]-9,9-dipentylfluoren-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCCCCC1(CCCCC)c2cc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)ccc2-c2ccc(NC(=O)[C@@H]3CC(=O)CN3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc21
• InChI: InChI=1S/C53H62N6O9/c1-5-7-15-27-53(28-16-8-6-2)41-30-36(54-47(61)43-22-17-29-58(43)49(63)45(56-51(65)67-3)34-18-11-9-12-19-34)23-25-39(41)40-26-24-37(31-42(40)53)55-48(62)44-32-38(60)33-59(44)50(64)46(57-52(66)68-4)35-20-13-10-14-21-35/h9-14,18-21,23-26,30-31,43-46H,5-8,15-17,22,27-29,32-33H2,1-4H3,(H,54,61)(H,55,62)(H,56,65)(H,57,66)/t43-,44-,45+,46+/m0/s1
• InChIKey: HZASFGHWHONAHO-LZCGGXSTSA-N
• XLogP: 8.35
• TPSA: 192.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.11
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[[7-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-oxopyrrolidine-2-carbonyl]amino]-9,9-dipentylfluoren-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[[7-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-oxopyrrolidine-2-carbonyl]amino]-9,9-dipentylfluoren-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 155005373) is methyl N-[(1R)-2-[(2S)-2-[[7-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-oxopyrrolidine-2-carbonyl]amino]-9,9-dipentylfluoren-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[[7-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-oxopyrrolidine-2-carbonyl]amino]-9,9-dipentylfluoren-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[[7-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-oxopyrrolidine-2-carbonyl]amino]-9,9-dipentylfluoren-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CCCCCC1(CCCCC)c2cc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)ccc2-c2ccc(NC(=O)[C@@H]3CC(=O)CN3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc21.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[[7-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-oxopyrrolidine-2-carbonyl]amino]-9,9-dipentylfluoren-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is HZASFGHWHONAHO-LZCGGXSTSA-N. The full InChI is InChI=1S/C53H62N6O9/c1-5-7-15-27-53(28-16-8-6-2)41-30-36(54-47(61)43-22-17-29-58(43)49(63)45(56-51(65)67-3)34-18-11-9-12-19-34)23-25-39(41)40-26-24-37(31-42(40)53)55-48(62)44-32-38(60)33-59(44)50(64)46(57-52(66)68-4)35-20-13-10-14-21-35/h9-14,18-21,23-26,30-31,43-46H,5-8,15-17,22,27-29,32-33H2,1-4H3,(H,54,61)(H,55,62)(H,56,65)(H,57,66)/t43-,44-,45+,46+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[[7-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-oxopyrrolidine-2-carbonyl]amino]-9,9-dipentylfluoren-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[[7-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-oxopyrrolidine-2-carbonyl]amino]-9,9-dipentylfluoren-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 927.11 g/mol, XLogP of 8.35, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[[7-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-oxopyrrolidine-2-carbonyl]amino]-9,9-dipentylfluoren-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 155005373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).