[7-[[1-[(2R)-2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9,9-bis(5,5,5-trifluoropentyl)fluoren-2-yl]-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]carbamic acid

C52H56F6N6O9 — CID 155011114

About [7-[[1-[(2R)-2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9,9-bis(5,5,5-trifluoropentyl)fluoren-2-yl]-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]carbamic acid

[7-[[1-[(2R)-2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9,9-bis(5,5,5-trifluoropentyl)fluoren-2-yl]-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]carbamic acid (PubChem CID 155011114) has the molecular formula C52H56F6N6O9 and a molecular weight of 1023.04 g/mol. Its IUPAC name is [7-[[1-[(2R)-2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9,9-bis(5,5,5-trifluoropentyl)fluoren-2-yl]-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [7-[[1-[(2R)-2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9,9-bis(5,5,5-trifluoropentyl)fluoren-2-yl]-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]carbamic acid
• PubChem CID: 155011114
• Molecular Formula: C52H56F6N6O9
• Molecular Weight: 1023.04 g/mol
• Exact Mass: 1022.40
• IUPAC Name: [7-[[1-[(2R)-2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9,9-bis(5,5,5-trifluoropentyl)fluoren-2-yl]-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]carbamic acid
• SMILES: COC(=O)NC(C(=O)N1CCCC1N(C(=O)O)c1ccc2c(c1)C(CCCCC(F)(F)F)(CCCCC(F)(F)F)c1cc(NC(=O)C3CCCN3C(=O)[C@H](NC(=O)O)c3ccccc3)ccc1-2)c1ccccc1
• InChI: InChI=1S/C52H56F6N6O9/c1-73-48(70)61-43(33-16-6-3-7-17-33)46(67)63-29-13-19-41(63)64(49(71)72)35-21-23-37-36-22-20-34(59-44(65)40-18-12-28-62(40)45(66)42(60-47(68)69)32-14-4-2-5-15-32)30-38(36)50(39(37)31-35,24-8-10-26-51(53,54)55)25-9-11-27-52(56,57)58/h2-7,14-17,20-23,30-31,40-43,60H,8-13,18-19,24-29H2,1H3,(H,59,65)(H,61,70)(H,68,69)(H,71,72)/t40?,41?,42-,43?/m1/s1
• InChIKey: NSTIHVOEHWEURS-BBHOTXHESA-N
• XLogP: 10.67
• TPSA: 197.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.04
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[[1-[(2R)-2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9,9-bis(5,5,5-trifluoropentyl)fluoren-2-yl]-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]carbamic acid?

The IUPAC name of [7-[[1-[(2R)-2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9,9-bis(5,5,5-trifluoropentyl)fluoren-2-yl]-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]carbamic acid (CID 155011114) is [7-[[1-[(2R)-2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9,9-bis(5,5,5-trifluoropentyl)fluoren-2-yl]-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]carbamic acid.

What is the SMILES notation for [7-[[1-[(2R)-2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9,9-bis(5,5,5-trifluoropentyl)fluoren-2-yl]-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]carbamic acid?

The canonical SMILES for [7-[[1-[(2R)-2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9,9-bis(5,5,5-trifluoropentyl)fluoren-2-yl]-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]carbamic acid is COC(=O)NC(C(=O)N1CCCC1N(C(=O)O)c1ccc2c(c1)C(CCCCC(F)(F)F)(CCCCC(F)(F)F)c1cc(NC(=O)C3CCCN3C(=O)[C@H](NC(=O)O)c3ccccc3)ccc1-2)c1ccccc1.

What is the InChIKey of [7-[[1-[(2R)-2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9,9-bis(5,5,5-trifluoropentyl)fluoren-2-yl]-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]carbamic acid?

The InChIKey is NSTIHVOEHWEURS-BBHOTXHESA-N. The full InChI is InChI=1S/C52H56F6N6O9/c1-73-48(70)61-43(33-16-6-3-7-17-33)46(67)63-29-13-19-41(63)64(49(71)72)35-21-23-37-36-22-20-34(59-44(65)40-18-12-28-62(40)45(66)42(60-47(68)69)32-14-4-2-5-15-32)30-38(36)50(39(37)31-35,24-8-10-26-51(53,54)55)25-9-11-27-52(56,57)58/h2-7,14-17,20-23,30-31,40-43,60H,8-13,18-19,24-29H2,1H3,(H,59,65)(H,61,70)(H,68,69)(H,71,72)/t40?,41?,42-,43?/m1/s1.

What are the key properties of [7-[[1-[(2R)-2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9,9-bis(5,5,5-trifluoropentyl)fluoren-2-yl]-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]carbamic acid?

[7-[[1-[(2R)-2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9,9-bis(5,5,5-trifluoropentyl)fluoren-2-yl]-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]carbamic acid has a molecular weight of 1023.04 g/mol, XLogP of 10.67, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[1-[(2R)-2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9,9-bis(5,5,5-trifluoropentyl)fluoren-2-yl]-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]carbamic acid is sourced from PubChem (CID 155011114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).