methyl N-[(2R)-1-[(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]-1-oxo-3-phenylpropan-2-yl]carbamate

C54H66N6O10 — CID 155005392

About methyl N-[(2R)-1-[(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]-1-oxo-3-phenylpropan-2-yl]carbamate

methyl N-[(2R)-1-[(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]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 155005392) has the molecular formula C54H66N6O10 and a molecular weight of 959.15 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(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]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[(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]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 155005392
• Molecular Formula: C54H66N6O10
• Molecular Weight: 959.15 g/mol
• Exact Mass: 958.48
• IUPAC Name: methyl N-[(2R)-1-[(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]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCCCC1(CCCC)c2cc(NC(=O)[C@@H]3C[C@H](COC)CN3C(=O)[C@@H](Cc3ccccc3)NC(=O)OC)ccc2-c2ccc(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc21
• InChI: InChI=1S/C54H66N6O10/c1-6-8-24-54(25-9-7-2)42-28-37(55-48(62)45-27-35(33-68-3)31-59(45)50(64)44(57-52(66)69-4)26-34-16-12-10-13-17-34)20-22-40(42)41-23-21-38(29-43(41)54)56-49(63)46-30-39(61)32-60(46)51(65)47(58-53(67)70-5)36-18-14-11-15-19-36/h10-23,28-29,35,39,44-47,61H,6-9,24-27,30-33H2,1-5H3,(H,55,62)(H,56,63)(H,57,66)(H,58,67)/t35-,39+,44+,45-,46-,47+/m0/s1
• InChIKey: PGIJMCSXPAUKKD-YEFDFPLESA-N
• XLogP: 7.10
• TPSA: 204.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.15
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[(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]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[(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]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 155005392) is methyl N-[(2R)-1-[(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]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R)-1-[(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]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R)-1-[(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]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCC1(CCCC)c2cc(NC(=O)[C@@H]3C[C@H](COC)CN3C(=O)[C@@H](Cc3ccccc3)NC(=O)OC)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-[(2R)-1-[(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]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is PGIJMCSXPAUKKD-YEFDFPLESA-N. The full InChI is InChI=1S/C54H66N6O10/c1-6-8-24-54(25-9-7-2)42-28-37(55-48(62)45-27-35(33-68-3)31-59(45)50(64)44(57-52(66)69-4)26-34-16-12-10-13-17-34)20-22-40(42)41-23-21-38(29-43(41)54)56-49(63)46-30-39(61)32-60(46)51(65)47(58-53(67)70-5)36-18-14-11-15-19-36/h10-23,28-29,35,39,44-47,61H,6-9,24-27,30-33H2,1-5H3,(H,55,62)(H,56,63)(H,57,66)(H,58,67)/t35-,39+,44+,45-,46-,47+/m0/s1.

What are the key properties of methyl N-[(2R)-1-[(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]-1-oxo-3-phenylpropan-2-yl]carbamate?

methyl N-[(2R)-1-[(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]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 959.15 g/mol, XLogP of 7.10, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[(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]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 155005392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).