4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylic acid

C27H23IN4O4 — CID 67177811

IUPAC4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylic acid
SMILESO=C(NC1CC(c2nc3ccc(I)cc3[nH]2)N(C(=O)O)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H23IN4O4/c28-15-9-10-22-23(11-15)31-25(30-22)24-12-16(13-32(24)27(34)35)29-26(33)36-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-11,16,21,24H,12-14H2,(H,29,33)(H,30,31)(H,34,35)
InChIKeyCCNXNCYMJUYANN-UHFFFAOYSA-N
MW594.41 g/mol
LogP5.50
Rot. Bonds4

About 4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylic acid

4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylic acid (PubChem CID 67177811) has the molecular formula C27H23IN4O4 and a molecular weight of 594.41 g/mol. Its IUPAC name is 4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylic acid
PubChem CID67177811
Molecular FormulaC27H23IN4O4
Molecular Weight594.41 g/mol
Exact Mass594.08
IUPAC Name4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylic acid
SMILESO=C(NC1CC(c2nc3ccc(I)cc3[nH]2)N(C(=O)O)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H23IN4O4/c28-15-9-10-22-23(11-15)31-25(30-22)24-12-16(13-32(24)27(34)35)29-26(33)36-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-11,16,21,24H,12-14H2,(H,29,33)(H,30,31)(H,34,35)
InChIKeyCCNXNCYMJUYANN-UHFFFAOYSA-N
XLogP5.50
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.41
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid
CID 67596403
(2R)-1-[(2S,4R)-4-(fluoroamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-iodo-2-propoxyethanone
CID 89101315
(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-heptylpyrrolidine-2-carboxylic acid
CID 24822445
(2S,4S)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylic acid
CID 68981094
9H-fluoren-9-ylmethyl N-piperidin-4-ylcarbamate
CID 2756219
9H-fluoren-9-ylmethyl N-[(1S,3R)-3-(bromomethyl)cyclopentyl]carbamate
CID 167727172
(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 25418866
3-aminocyclohexane-1-carboxylic acid;3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 70071243
9H-fluoren-9-ylmethyl N-(oxolan-3-yl)carbamate
CID 166803824
2-[(3S,4S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 178198303
2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]piperidin-2-yl]acetic acid
CID 178193079
(2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 165445860

Frequently Asked Questions

What is the IUPAC name of 4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylic acid (CID 67177811) is 4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylic acid is O=C(NC1CC(c2nc3ccc(I)cc3[nH]2)N(C(=O)O)C1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylic acid?
The InChIKey is CCNXNCYMJUYANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23IN4O4/c28-15-9-10-22-23(11-15)31-25(30-22)24-12-16(13-32(24)27(34)35)29-26(33)36-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-11,16,21,24H,12-14H2,(H,29,33)(H,30,31)(H,34,35).
What are the key properties of 4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylic acid?
4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylic acid has a molecular weight of 594.41 g/mol, XLogP of 5.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67177811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).