butyl (2S,5S,8S,10E,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-bis(2-methylpropyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxylate

C29H50N4O7 — CID 121448477

IUPACbutyl (2S,5S,8S,10E,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-bis(2-methylpropyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxylate
SMILESCCCCOC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C29H50N4O7/c1-9-10-15-39-27(37)21-14-12-11-13-20(33-28(38)40-29(6,7)8)24(34)31-23(17-19(4)5)26(36)32-22(16-18(2)3)25(35)30-21/h11-12,18-23H,9-10,13-17H2,1-8H3,(H,30,35)(H,31,34)(H,32,36)(H,33,38)/b12-11+/t20-,21-,22-,23-/m0/s1
InChIKeyJOEKBPRQWQPLMU-ZXLXBKEESA-N
MW566.74 g/mol
LogP3.12
Rot. Bonds9

About butyl (2S,5S,8S,10E,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-bis(2-methylpropyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxylate

butyl (2S,5S,8S,10E,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-bis(2-methylpropyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxylate (PubChem CID 121448477) has the molecular formula C29H50N4O7 and a molecular weight of 566.74 g/mol. Its IUPAC name is butyl (2S,5S,8S,10E,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-bis(2-methylpropyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxylate.

Molecular Properties

Compound Namebutyl (2S,5S,8S,10E,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-bis(2-methylpropyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxylate
PubChem CID121448477
Molecular FormulaC29H50N4O7
Molecular Weight566.74 g/mol
Exact Mass566.37
IUPAC Namebutyl (2S,5S,8S,10E,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-bis(2-methylpropyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxylate
SMILESCCCCOC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C29H50N4O7/c1-9-10-15-39-27(37)21-14-12-11-13-20(33-28(38)40-29(6,7)8)24(34)31-23(17-19(4)5)26(36)32-22(16-18(2)3)25(35)30-21/h11-12,18-23H,9-10,13-17H2,1-8H3,(H,30,35)(H,31,34)(H,32,36)(H,33,38)/b12-11+/t20-,21-,22-,23-/m0/s1
InChIKeyJOEKBPRQWQPLMU-ZXLXBKEESA-N
XLogP3.12
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.74
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl (2S,5S,8S,10E,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-bis(2-methylpropyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl (2S,5S,8S,10E,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-bis(2-methylpropyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxylate?
The IUPAC name of butyl (2S,5S,8S,10E,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-bis(2-methylpropyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxylate (CID 121448477) is butyl (2S,5S,8S,10E,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-bis(2-methylpropyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxylate.
What is the SMILES notation for butyl (2S,5S,8S,10E,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-bis(2-methylpropyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxylate?
The canonical SMILES for butyl (2S,5S,8S,10E,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-bis(2-methylpropyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxylate is CCCCOC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1.
What is the InChIKey of butyl (2S,5S,8S,10E,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-bis(2-methylpropyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxylate?
The InChIKey is JOEKBPRQWQPLMU-ZXLXBKEESA-N. The full InChI is InChI=1S/C29H50N4O7/c1-9-10-15-39-27(37)21-14-12-11-13-20(33-28(38)40-29(6,7)8)24(34)31-23(17-19(4)5)26(36)32-22(16-18(2)3)25(35)30-21/h11-12,18-23H,9-10,13-17H2,1-8H3,(H,30,35)(H,31,34)(H,32,36)(H,33,38)/b12-11+/t20-,21-,22-,23-/m0/s1.
What are the key properties of butyl (2S,5S,8S,10E,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-bis(2-methylpropyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxylate?
butyl (2S,5S,8S,10E,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-bis(2-methylpropyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxylate has a molecular weight of 566.74 g/mol, XLogP of 3.12, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,5S,8S,10E,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-bis(2-methylpropyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxylate is sourced from PubChem (CID 121448477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).