(2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(2-methylpropyl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoic acid

C37H56F3N7O7 — CID 165044090

IUPAC(2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(2-methylpropyl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoic acid
SMILESCC(C)C[C@H](CC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H]1CC=CC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
InChIInChI=1S/C37H56F3N7O7/c1-22(2)19-24(36(53)54)21-31(48)30(20-23-13-15-25(16-14-23)37(38,39)40)47-35(52)28-10-4-3-9-26(43)32(49)44-27(11-5-7-17-41)33(50)46-29(34(51)45-28)12-6-8-18-42/h3-4,13-16,22,24,26-30H,5-12,17-21,41-43H2,1-2H3,(H,44,49)(H,45,51)(H,46,50)(H,47,52)(H,53,54)/t24-,26+,27+,28+,29+,30+/m1/s1
InChIKeyOPKIGIIQRRQAPK-MFHFOAAOSA-N
MW767.89 g/mol
LogP1.83
Rot. Bonds18

About (2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(2-methylpropyl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoic acid

(2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(2-methylpropyl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoic acid (PubChem CID 165044090) has the molecular formula C37H56F3N7O7 and a molecular weight of 767.89 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(2-methylpropyl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name(2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(2-methylpropyl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoic acid
PubChem CID165044090
Molecular FormulaC37H56F3N7O7
Molecular Weight767.89 g/mol
Exact Mass767.42
IUPAC Name(2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(2-methylpropyl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoic acid
SMILESCC(C)C[C@H](CC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H]1CC=CC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
InChIInChI=1S/C37H56F3N7O7/c1-22(2)19-24(36(53)54)21-31(48)30(20-23-13-15-25(16-14-23)37(38,39)40)47-35(52)28-10-4-3-9-26(43)32(49)44-27(11-5-7-17-41)33(50)46-29(34(51)45-28)12-6-8-18-42/h3-4,13-16,22,24,26-30H,5-12,17-21,41-43H2,1-2H3,(H,44,49)(H,45,51)(H,46,50)(H,47,52)(H,53,54)/t24-,26+,27+,28+,29+,30+/m1/s1
InChIKeyOPKIGIIQRRQAPK-MFHFOAAOSA-N
XLogP1.83
TPSA248.83 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.89
LogP ≤ 51.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(2-methylpropyl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(2-methylpropyl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoic acid?
The IUPAC name of (2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(2-methylpropyl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoic acid (CID 165044090) is (2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(2-methylpropyl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoic acid.
What is the SMILES notation for (2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(2-methylpropyl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoic acid?
The canonical SMILES for (2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(2-methylpropyl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoic acid is CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H]1CC=CC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O.
What is the InChIKey of (2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(2-methylpropyl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoic acid?
The InChIKey is OPKIGIIQRRQAPK-MFHFOAAOSA-N. The full InChI is InChI=1S/C37H56F3N7O7/c1-22(2)19-24(36(53)54)21-31(48)30(20-23-13-15-25(16-14-23)37(38,39)40)47-35(52)28-10-4-3-9-26(43)32(49)44-27(11-5-7-17-41)33(50)46-29(34(51)45-28)12-6-8-18-42/h3-4,13-16,22,24,26-30H,5-12,17-21,41-43H2,1-2H3,(H,44,49)(H,45,51)(H,46,50)(H,47,52)(H,53,54)/t24-,26+,27+,28+,29+,30+/m1/s1.
What are the key properties of (2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(2-methylpropyl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoic acid?
(2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(2-methylpropyl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoic acid has a molecular weight of 767.89 g/mol, XLogP of 1.83, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[(2S,5S,8S,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(2-methylpropyl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoic acid is sourced from PubChem (CID 165044090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).