[(2S)-1-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid

C29H28F2N4O5 — CID 154944458

IUPAC[(2S)-1-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid
SMILESCC(CC[C@@H](CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1)NC(=O)O)NC(=O)O
InChIInChI=1S/C29H28F2N4O5/c1-16(33-28(37)38)2-12-22(34-29(39)40)15-32-27(36)26-25(18-5-10-21(31)11-6-18)23-13-7-19(14-24(23)35-26)17-3-8-20(30)9-4-17/h3-11,13-14,16,22,33-35H,2,12,15H2,1H3,(H,32,36)(H,37,38)(H,39,40)/t16?,22-/m0/s1
InChIKeyFQPSWQAEAFSPJB-XLDIYJRPSA-N
MW550.56 g/mol
LogP5.58
Rot. Bonds10

About [(2S)-1-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid

[(2S)-1-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid (PubChem CID 154944458) has the molecular formula C29H28F2N4O5 and a molecular weight of 550.56 g/mol. Its IUPAC name is [(2S)-1-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid
PubChem CID154944458
Molecular FormulaC29H28F2N4O5
Molecular Weight550.56 g/mol
Exact Mass550.20
IUPAC Name[(2S)-1-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid
SMILESCC(CC[C@@H](CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1)NC(=O)O)NC(=O)O
InChIInChI=1S/C29H28F2N4O5/c1-16(33-28(37)38)2-12-22(34-29(39)40)15-32-27(36)26-25(18-5-10-21(31)11-6-18)23-13-7-19(14-24(23)35-26)17-3-8-20(30)9-4-17/h3-11,13-14,16,22,33-35H,2,12,15H2,1H3,(H,32,36)(H,37,38)(H,39,40)/t16?,22-/m0/s1
InChIKeyFQPSWQAEAFSPJB-XLDIYJRPSA-N
XLogP5.58
TPSA143.55 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 55.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid (CID 154944458) is [(2S)-1-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid is CC(CC[C@@H](CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1)NC(=O)O)NC(=O)O.
What is the InChIKey of [(2S)-1-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid?
The InChIKey is FQPSWQAEAFSPJB-XLDIYJRPSA-N. The full InChI is InChI=1S/C29H28F2N4O5/c1-16(33-28(37)38)2-12-22(34-29(39)40)15-32-27(36)26-25(18-5-10-21(31)11-6-18)23-13-7-19(14-24(23)35-26)17-3-8-20(30)9-4-17/h3-11,13-14,16,22,33-35H,2,12,15H2,1H3,(H,32,36)(H,37,38)(H,39,40)/t16?,22-/m0/s1.
What are the key properties of [(2S)-1-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid?
[(2S)-1-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid has a molecular weight of 550.56 g/mol, XLogP of 5.58, 10 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid is sourced from PubChem (CID 154944458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).