(3S,4R)-1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid

C31H38N4O8 — CID 177491661

About (3S,4R)-1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid (PubChem CID 177491661) has the molecular formula C31H38N4O8 and a molecular weight of 594.67 g/mol. Its IUPAC name is (3S,4R)-1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R)-1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
• PubChem CID: 177491661
• Molecular Formula: C31H38N4O8
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.27
• IUPAC Name: (3S,4R)-1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C(=O)O)C1
• InChI: InChI=1S/C31H38N4O8/c1-30(2,3)42-28(39)33-26(34-29(40)43-31(4,5)6)35-15-22(25(36)37)24(16-35)32-27(38)41-17-23-20-13-9-7-11-18(20)19-12-8-10-14-21(19)23/h7-14,22-24H,15-17H2,1-6H3,(H,32,38)(H,36,37)(H,33,34,39,40)/t22-,24-/m0/s1
• InChIKey: VVMCIPHVTCRHIH-UPVQGACJSA-N
• XLogP: 4.73
• TPSA: 155.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4R)-1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid (CID 177491661) is (3S,4R)-1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4R)-1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4R)-1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C(=O)O)C1.

What is the InChIKey of (3S,4R)-1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid?

The InChIKey is VVMCIPHVTCRHIH-UPVQGACJSA-N. The full InChI is InChI=1S/C31H38N4O8/c1-30(2,3)42-28(39)33-26(34-29(40)43-31(4,5)6)35-15-22(25(36)37)24(16-35)32-27(38)41-17-23-20-13-9-7-11-18(20)19-12-8-10-14-21(19)23/h7-14,22-24H,15-17H2,1-6H3,(H,32,38)(H,36,37)(H,33,34,39,40)/t22-,24-/m0/s1.

What are the key properties of (3S,4R)-1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid?

(3S,4R)-1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid has a molecular weight of 594.67 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 177491661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).