4-[[2-[[(3R)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentanoyl]amino]butylphosphonic acid

C38H50F4N5O7P — CID 67292120

IUPAC4-[[2-[[(3R)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentanoyl]amino]butylphosphonic acid
SMILESCCC(C)C(NC(=O)Cc1ccccc1F)C(=O)N[C@]1(C(=O)NC(C(=O)NCCCCP(=O)(O)O)C(C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
InChIInChI=1S/C38H50F4N5O7P/c1-5-22(3)31(34(49)43-18-9-10-19-55(52,53)54)46-36(51)37(17-16-29-26(21-37)25-13-11-14-27(33(25)44-29)38(40,41)42)47-35(50)32(23(4)6-2)45-30(48)20-24-12-7-8-15-28(24)39/h7-8,11-15,22-23,31-32,44H,5-6,9-10,16-21H2,1-4H3,(H,43,49)(H,45,48)(H,46,51)(H,47,50)(H2,52,53,54)/t22?,23?,31?,32?,37-/m1/s1
InChIKeyCXPANNBFIVXFAH-HCTLCCFLSA-N
MW795.81 g/mol
LogP5.05
Rot. Bonds17

About 4-[[2-[[(3R)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentanoyl]amino]butylphosphonic acid

4-[[2-[[(3R)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentanoyl]amino]butylphosphonic acid (PubChem CID 67292120) has the molecular formula C38H50F4N5O7P and a molecular weight of 795.81 g/mol. Its IUPAC name is 4-[[2-[[(3R)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentanoyl]amino]butylphosphonic acid.

Molecular Properties

Compound Name4-[[2-[[(3R)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentanoyl]amino]butylphosphonic acid
PubChem CID67292120
Molecular FormulaC38H50F4N5O7P
Molecular Weight795.81 g/mol
Exact Mass795.34
IUPAC Name4-[[2-[[(3R)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentanoyl]amino]butylphosphonic acid
SMILESCCC(C)C(NC(=O)Cc1ccccc1F)C(=O)N[C@]1(C(=O)NC(C(=O)NCCCCP(=O)(O)O)C(C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
InChIInChI=1S/C38H50F4N5O7P/c1-5-22(3)31(34(49)43-18-9-10-19-55(52,53)54)46-36(51)37(17-16-29-26(21-37)25-13-11-14-27(33(25)44-29)38(40,41)42)47-35(50)32(23(4)6-2)45-30(48)20-24-12-7-8-15-28(24)39/h7-8,11-15,22-23,31-32,44H,5-6,9-10,16-21H2,1-4H3,(H,43,49)(H,45,48)(H,46,51)(H,47,50)(H2,52,53,54)/t22?,23?,31?,32?,37-/m1/s1
InChIKeyCXPANNBFIVXFAH-HCTLCCFLSA-N
XLogP5.05
TPSA189.72 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.81
LogP ≤ 55.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(3R)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentanoyl]amino]butylphosphonic acid?
The IUPAC name of 4-[[2-[[(3R)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentanoyl]amino]butylphosphonic acid (CID 67292120) is 4-[[2-[[(3R)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentanoyl]amino]butylphosphonic acid.
What is the SMILES notation for 4-[[2-[[(3R)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentanoyl]amino]butylphosphonic acid?
The canonical SMILES for 4-[[2-[[(3R)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentanoyl]amino]butylphosphonic acid is CCC(C)C(NC(=O)Cc1ccccc1F)C(=O)N[C@]1(C(=O)NC(C(=O)NCCCCP(=O)(O)O)C(C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1.
What is the InChIKey of 4-[[2-[[(3R)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentanoyl]amino]butylphosphonic acid?
The InChIKey is CXPANNBFIVXFAH-HCTLCCFLSA-N. The full InChI is InChI=1S/C38H50F4N5O7P/c1-5-22(3)31(34(49)43-18-9-10-19-55(52,53)54)46-36(51)37(17-16-29-26(21-37)25-13-11-14-27(33(25)44-29)38(40,41)42)47-35(50)32(23(4)6-2)45-30(48)20-24-12-7-8-15-28(24)39/h7-8,11-15,22-23,31-32,44H,5-6,9-10,16-21H2,1-4H3,(H,43,49)(H,45,48)(H,46,51)(H,47,50)(H2,52,53,54)/t22?,23?,31?,32?,37-/m1/s1.
What are the key properties of 4-[[2-[[(3R)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentanoyl]amino]butylphosphonic acid?
4-[[2-[[(3R)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentanoyl]amino]butylphosphonic acid has a molecular weight of 795.81 g/mol, XLogP of 5.05, 17 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(3R)-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-3-methylpentanoyl]amino]butylphosphonic acid is sourced from PubChem (CID 67292120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).