(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]-6-(4-fluorophenyl)-2-(2-methylpropyl)-4-oxohexanoic acid

C36H56FN7O7 — CID 164997722

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]-6-(4-fluorophenyl)-2-(2-methylpropyl)-4-oxohexanoic acid
SMILESCC(C)C[C@H](CC(=O)[C@H](Cc1ccc(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/C36H56FN7O7/c1-22(2)19-24(36(50)51)21-31(45)30(20-23-13-15-25(37)16-14-23)44-35(49)28-10-4-3-9-26(40)32(46)41-27(11-5-7-17-38)33(47)43-29(34(48)42-28)12-6-8-18-39/h3-4,13-16,22,24,26-30H,5-12,17-21,38-40H2,1-2H3,(H,41,46)(H,42,48)(H,43,47)(H,44,49)(H,50,51)/t24-,26+,27+,28+,29+,30+/m1/s1
InChIKeyHUCZSSVOWWQZOA-MFHFOAAOSA-N
MW717.88 g/mol
LogP0.95
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]-6-(4-fluorophenyl)-2-(2-methylpropyl)-4-oxohexanoic 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]-6-(4-fluorophenyl)-2-(2-methylpropyl)-4-oxohexanoic acid (PubChem CID 164997722) has the molecular formula C36H56FN7O7 and a molecular weight of 717.88 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]-6-(4-fluorophenyl)-2-(2-methylpropyl)-4-oxohexanoic 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]-6-(4-fluorophenyl)-2-(2-methylpropyl)-4-oxohexanoic acid
PubChem CID164997722
Molecular FormulaC36H56FN7O7
Molecular Weight717.88 g/mol
Exact Mass717.42
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]-6-(4-fluorophenyl)-2-(2-methylpropyl)-4-oxohexanoic acid
SMILESCC(C)C[C@H](CC(=O)[C@H](Cc1ccc(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/C36H56FN7O7/c1-22(2)19-24(36(50)51)21-31(45)30(20-23-13-15-25(37)16-14-23)44-35(49)28-10-4-3-9-26(40)32(46)41-27(11-5-7-17-38)33(47)43-29(34(48)42-28)12-6-8-18-39/h3-4,13-16,22,24,26-30H,5-12,17-21,38-40H2,1-2H3,(H,41,46)(H,42,48)(H,43,47)(H,44,49)(H,50,51)/t24-,26+,27+,28+,29+,30+/m1/s1
InChIKeyHUCZSSVOWWQZOA-MFHFOAAOSA-N
XLogP0.95
TPSA248.83 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.88
LogP ≤ 50.95
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]-6-(4-fluorophenyl)-2-(2-methylpropyl)-4-oxohexanoic 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]-6-(4-fluorophenyl)-2-(2-methylpropyl)-4-oxohexanoic 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]-6-(4-fluorophenyl)-2-(2-methylpropyl)-4-oxohexanoic acid (CID 164997722) 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]-6-(4-fluorophenyl)-2-(2-methylpropyl)-4-oxohexanoic 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]-6-(4-fluorophenyl)-2-(2-methylpropyl)-4-oxohexanoic 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]-6-(4-fluorophenyl)-2-(2-methylpropyl)-4-oxohexanoic acid is CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(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]-6-(4-fluorophenyl)-2-(2-methylpropyl)-4-oxohexanoic acid?
The InChIKey is HUCZSSVOWWQZOA-MFHFOAAOSA-N. The full InChI is InChI=1S/C36H56FN7O7/c1-22(2)19-24(36(50)51)21-31(45)30(20-23-13-15-25(37)16-14-23)44-35(49)28-10-4-3-9-26(40)32(46)41-27(11-5-7-17-38)33(47)43-29(34(48)42-28)12-6-8-18-39/h3-4,13-16,22,24,26-30H,5-12,17-21,38-40H2,1-2H3,(H,41,46)(H,42,48)(H,43,47)(H,44,49)(H,50,51)/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]-6-(4-fluorophenyl)-2-(2-methylpropyl)-4-oxohexanoic 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]-6-(4-fluorophenyl)-2-(2-methylpropyl)-4-oxohexanoic acid has a molecular weight of 717.88 g/mol, XLogP of 0.95, 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]-6-(4-fluorophenyl)-2-(2-methylpropyl)-4-oxohexanoic acid is sourced from PubChem (CID 164997722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).