(12S,15S)-15-butan-2-yl-12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-(2-methylpropoxycarbonyl)-11,14,17-trioxo-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-20-carboxylic acid

C37H51N5O9 — CID 137457111

IUPAC(12S,15S)-15-butan-2-yl-12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-(2-methylpropoxycarbonyl)-11,14,17-trioxo-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-20-carboxylic acid
SMILESCCC(C)[C@@H]1NC(=O)c2cc(C(=O)O)ccc2NCc2ccc(C(=O)OCC(C)C)cc2NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC1=O
InChIInChI=1S/C37H51N5O9/c1-8-22(4)30-33(45)40-28(11-9-10-16-38-36(49)51-37(5,6)7)32(44)41-29-18-24(35(48)50-20-21(2)3)12-13-25(29)19-39-27-15-14-23(34(46)47)17-26(27)31(43)42-30/h12-15,17-18,21-22,28,30,39H,8-11,16,19-20H2,1-7H3,(H,38,49)(H,40,45)(H,41,44)(H,42,43)(H,46,47)/t22?,28-,30-/m0/s1
InChIKeyZBNPKNQQWTYMKH-FKIYESJRSA-N
MW709.84 g/mol
LogP5.09
Rot. Bonds11

About (12S,15S)-15-butan-2-yl-12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-(2-methylpropoxycarbonyl)-11,14,17-trioxo-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-20-carboxylic acid

(12S,15S)-15-butan-2-yl-12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-(2-methylpropoxycarbonyl)-11,14,17-trioxo-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-20-carboxylic acid (PubChem CID 137457111) has the molecular formula C37H51N5O9 and a molecular weight of 709.84 g/mol. Its IUPAC name is (12S,15S)-15-butan-2-yl-12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-(2-methylpropoxycarbonyl)-11,14,17-trioxo-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-20-carboxylic acid.

Molecular Properties

Compound Name(12S,15S)-15-butan-2-yl-12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-(2-methylpropoxycarbonyl)-11,14,17-trioxo-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-20-carboxylic acid
PubChem CID137457111
Molecular FormulaC37H51N5O9
Molecular Weight709.84 g/mol
Exact Mass709.37
IUPAC Name(12S,15S)-15-butan-2-yl-12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-(2-methylpropoxycarbonyl)-11,14,17-trioxo-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-20-carboxylic acid
SMILESCCC(C)[C@@H]1NC(=O)c2cc(C(=O)O)ccc2NCc2ccc(C(=O)OCC(C)C)cc2NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC1=O
InChIInChI=1S/C37H51N5O9/c1-8-22(4)30-33(45)40-28(11-9-10-16-38-36(49)51-37(5,6)7)32(44)41-29-18-24(35(48)50-20-21(2)3)12-13-25(29)19-39-27-15-14-23(34(46)47)17-26(27)31(43)42-30/h12-15,17-18,21-22,28,30,39H,8-11,16,19-20H2,1-7H3,(H,38,49)(H,40,45)(H,41,44)(H,42,43)(H,46,47)/t22?,28-,30-/m0/s1
InChIKeyZBNPKNQQWTYMKH-FKIYESJRSA-N
XLogP5.09
TPSA201.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.84
LogP ≤ 55.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (12S,15S)-15-butan-2-yl-12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-(2-methylpropoxycarbonyl)-11,14,17-trioxo-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-20-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S,15S)-15-butan-2-yl-12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-(2-methylpropoxycarbonyl)-11,14,17-trioxo-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-20-carboxylic acid?
The IUPAC name of (12S,15S)-15-butan-2-yl-12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-(2-methylpropoxycarbonyl)-11,14,17-trioxo-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-20-carboxylic acid (CID 137457111) is (12S,15S)-15-butan-2-yl-12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-(2-methylpropoxycarbonyl)-11,14,17-trioxo-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-20-carboxylic acid.
What is the SMILES notation for (12S,15S)-15-butan-2-yl-12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-(2-methylpropoxycarbonyl)-11,14,17-trioxo-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-20-carboxylic acid?
The canonical SMILES for (12S,15S)-15-butan-2-yl-12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-(2-methylpropoxycarbonyl)-11,14,17-trioxo-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-20-carboxylic acid is CCC(C)[C@@H]1NC(=O)c2cc(C(=O)O)ccc2NCc2ccc(C(=O)OCC(C)C)cc2NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC1=O.
What is the InChIKey of (12S,15S)-15-butan-2-yl-12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-(2-methylpropoxycarbonyl)-11,14,17-trioxo-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-20-carboxylic acid?
The InChIKey is ZBNPKNQQWTYMKH-FKIYESJRSA-N. The full InChI is InChI=1S/C37H51N5O9/c1-8-22(4)30-33(45)40-28(11-9-10-16-38-36(49)51-37(5,6)7)32(44)41-29-18-24(35(48)50-20-21(2)3)12-13-25(29)19-39-27-15-14-23(34(46)47)17-26(27)31(43)42-30/h12-15,17-18,21-22,28,30,39H,8-11,16,19-20H2,1-7H3,(H,38,49)(H,40,45)(H,41,44)(H,42,43)(H,46,47)/t22?,28-,30-/m0/s1.
What are the key properties of (12S,15S)-15-butan-2-yl-12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-(2-methylpropoxycarbonyl)-11,14,17-trioxo-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-20-carboxylic acid?
(12S,15S)-15-butan-2-yl-12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-(2-methylpropoxycarbonyl)-11,14,17-trioxo-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-20-carboxylic acid has a molecular weight of 709.84 g/mol, XLogP of 5.09, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,15S)-15-butan-2-yl-12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-(2-methylpropoxycarbonyl)-11,14,17-trioxo-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-20-carboxylic acid is sourced from PubChem (CID 137457111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).