methyl N-[2-[(2S,4S)-2-[[9,9-dibutyl-7-[[(2S,4R)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C53H64N6O10 — CID 155005391

About methyl N-[2-[(2S,4S)-2-[[9,9-dibutyl-7-[[(2S,4R)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[(2S,4S)-2-[[9,9-dibutyl-7-[[(2S,4R)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 155005391) has the molecular formula C53H64N6O10 and a molecular weight of 945.13 g/mol. Its IUPAC name is methyl N-[2-[(2S,4S)-2-[[9,9-dibutyl-7-[[(2S,4R)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S,4S)-2-[[9,9-dibutyl-7-[[(2S,4R)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 155005391
• Molecular Formula: C53H64N6O10
• Molecular Weight: 945.13 g/mol
• Exact Mass: 944.47
• IUPAC Name: methyl N-[2-[(2S,4S)-2-[[9,9-dibutyl-7-[[(2S,4R)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCCCC1(CCCC)c2cc(NC(=O)[C@@H]3C[C@H](COC)CN3C(=O)C(NC(=O)OC)c3ccccc3)ccc2-c2ccc(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc21
• InChI: InChI=1S/C53H64N6O10/c1-6-8-24-53(25-9-7-2)41-27-36(54-47(61)43-26-33(32-67-3)30-58(43)49(63)45(56-51(65)68-4)34-16-12-10-13-17-34)20-22-39(41)40-23-21-37(28-42(40)53)55-48(62)44-29-38(60)31-59(44)50(64)46(57-52(66)69-5)35-18-14-11-15-19-35/h10-23,27-28,33,38,43-46,60H,6-9,24-26,29-32H2,1-5H3,(H,54,61)(H,55,62)(H,56,65)(H,57,66)/t33-,38+,43-,44-,45?,46+/m0/s1
• InChIKey: MXWHOENZXFJCAG-IQSHDRFHSA-N
• XLogP: 7.23
• TPSA: 204.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.13
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[2-[(2S,4S)-2-[[9,9-dibutyl-7-[[(2S,4R)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 155005391) is methyl N-[2-[(2S,4S)-2-[[9,9-dibutyl-7-[[(2S,4R)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

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

The canonical SMILES for methyl N-[2-[(2S,4S)-2-[[9,9-dibutyl-7-[[(2S,4R)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CCCCC1(CCCC)c2cc(NC(=O)[C@@H]3C[C@H](COC)CN3C(=O)C(NC(=O)OC)c3ccccc3)ccc2-c2ccc(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc21.

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

The InChIKey is MXWHOENZXFJCAG-IQSHDRFHSA-N. The full InChI is InChI=1S/C53H64N6O10/c1-6-8-24-53(25-9-7-2)41-27-36(54-47(61)43-26-33(32-67-3)30-58(43)49(63)45(56-51(65)68-4)34-16-12-10-13-17-34)20-22-39(41)40-23-21-37(28-42(40)53)55-48(62)44-29-38(60)31-59(44)50(64)46(57-52(66)69-5)35-18-14-11-15-19-35/h10-23,27-28,33,38,43-46,60H,6-9,24-26,29-32H2,1-5H3,(H,54,61)(H,55,62)(H,56,65)(H,57,66)/t33-,38+,43-,44-,45?,46+/m0/s1.

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

methyl N-[2-[(2S,4S)-2-[[9,9-dibutyl-7-[[(2S,4R)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 945.13 g/mol, XLogP of 7.23, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S,4S)-2-[[9,9-dibutyl-7-[[(2S,4R)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 155005391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).