5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-3-chloro-1-methylindole-2-carboxylic acid

C30H34ClFN4O4 — CID 118101111

IUPAC5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-3-chloro-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(Cl)c2cc(NC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC(C(N)CF)CC3)ccc21
InChIInChI=1S/C30H34ClFN4O4/c1-35-24-12-11-20(15-22(24)25(31)27(35)30(39)40)34-28(37)26-21(17-5-3-2-4-6-17)13-14-36(26)29(38)19-9-7-18(8-10-19)23(33)16-32/h2-6,11-12,15,18-19,21,23,26H,7-10,13-14,16,33H2,1H3,(H,34,37)(H,39,40)/t18?,19?,21-,23?,26+/m1/s1
InChIKeyYPQMCUFZBUZYMV-SQPIMTLGSA-N
MW569.08 g/mol
LogP4.96
Rot. Bonds7

About 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-3-chloro-1-methylindole-2-carboxylic acid

5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-3-chloro-1-methylindole-2-carboxylic acid (PubChem CID 118101111) has the molecular formula C30H34ClFN4O4 and a molecular weight of 569.08 g/mol. Its IUPAC name is 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-3-chloro-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-3-chloro-1-methylindole-2-carboxylic acid
PubChem CID118101111
Molecular FormulaC30H34ClFN4O4
Molecular Weight569.08 g/mol
Exact Mass568.23
IUPAC Name5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-3-chloro-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(Cl)c2cc(NC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC(C(N)CF)CC3)ccc21
InChIInChI=1S/C30H34ClFN4O4/c1-35-24-12-11-20(15-22(24)25(31)27(35)30(39)40)34-28(37)26-21(17-5-3-2-4-6-17)13-14-36(26)29(38)19-9-7-18(8-10-19)23(33)16-32/h2-6,11-12,15,18-19,21,23,26H,7-10,13-14,16,33H2,1H3,(H,34,37)(H,39,40)/t18?,19?,21-,23?,26+/m1/s1
InChIKeyYPQMCUFZBUZYMV-SQPIMTLGSA-N
XLogP4.96
TPSA117.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.08
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-3-chloro-1-methylindole-2-carboxylic acid with MolForge

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Related Compounds

5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylic acid
CID 118100855
(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)-3-phenylpyrrolidine-2-carboxamide
CID 118247209
(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)-3-phenylpyrrolidine-2-carboxamide
CID 122698365
3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118266737
5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-chloro-1H-indole-2-carboxylic acid
CID 118266770
5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
CID 118100851
5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118088680
5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 163695391
3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118101030
(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 91824794
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylic acid
CID 118101118
(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)-3-(4-methoxycyclohexyl)pyrrolidine-2-carboxamide
CID 122698345

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-3-chloro-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-3-chloro-1-methylindole-2-carboxylic acid (CID 118101111) is 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-3-chloro-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-3-chloro-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-3-chloro-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)c(Cl)c2cc(NC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC(C(N)CF)CC3)ccc21.
What is the InChIKey of 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-3-chloro-1-methylindole-2-carboxylic acid?
The InChIKey is YPQMCUFZBUZYMV-SQPIMTLGSA-N. The full InChI is InChI=1S/C30H34ClFN4O4/c1-35-24-12-11-20(15-22(24)25(31)27(35)30(39)40)34-28(37)26-21(17-5-3-2-4-6-17)13-14-36(26)29(38)19-9-7-18(8-10-19)23(33)16-32/h2-6,11-12,15,18-19,21,23,26H,7-10,13-14,16,33H2,1H3,(H,34,37)(H,39,40)/t18?,19?,21-,23?,26+/m1/s1.
What are the key properties of 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-3-chloro-1-methylindole-2-carboxylic acid?
5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-3-chloro-1-methylindole-2-carboxylic acid has a molecular weight of 569.08 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-3-chloro-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 118101111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).