(E)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]oct-2-enamide

C37H51ClN6O8 — CID 59753302

IUPAC(E)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]oct-2-enamide
SMILESCCCCC/C=C/C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C37H51ClN6O8/c1-5-6-7-8-9-14-31(45)40-27(21-25-15-17-26(38)18-16-25)33(47)41-28-22-52-37(51)30-13-11-20-44(30)34(48)23(2)39-32(46)24(3)42(4)36(50)29-12-10-19-43(29)35(28)49/h9,14-18,23-24,27-30H,5-8,10-13,19-22H2,1-4H3,(H,39,46)(H,40,45)(H,41,47)/b14-9+/t23-,24-,27-,28-,29-,30-/m0/s1
InChIKeyKTZXADBSJRSQTQ-LQJOMJCOSA-N
MW743.30 g/mol
LogP1.88
Rot. Bonds10

About (E)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]oct-2-enamide

(E)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]oct-2-enamide (PubChem CID 59753302) has the molecular formula C37H51ClN6O8 and a molecular weight of 743.30 g/mol. Its IUPAC name is (E)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]oct-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]oct-2-enamide
PubChem CID59753302
Molecular FormulaC37H51ClN6O8
Molecular Weight743.30 g/mol
Exact Mass742.35
IUPAC Name(E)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]oct-2-enamide
SMILESCCCCC/C=C/C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C37H51ClN6O8/c1-5-6-7-8-9-14-31(45)40-27(21-25-15-17-26(38)18-16-25)33(47)41-28-22-52-37(51)30-13-11-20-44(30)34(48)23(2)39-32(46)24(3)42(4)36(50)29-12-10-19-43(29)35(28)49/h9,14-18,23-24,27-30H,5-8,10-13,19-22H2,1-4H3,(H,39,46)(H,40,45)(H,41,47)/b14-9+/t23-,24-,27-,28-,29-,30-/m0/s1
InChIKeyKTZXADBSJRSQTQ-LQJOMJCOSA-N
XLogP1.88
TPSA174.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.30
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]oct-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]oct-2-enamide?
The IUPAC name of (E)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]oct-2-enamide (CID 59753302) is (E)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]oct-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]oct-2-enamide?
The canonical SMILES for (E)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]oct-2-enamide is CCCCC/C=C/C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (E)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]oct-2-enamide?
The InChIKey is KTZXADBSJRSQTQ-LQJOMJCOSA-N. The full InChI is InChI=1S/C37H51ClN6O8/c1-5-6-7-8-9-14-31(45)40-27(21-25-15-17-26(38)18-16-25)33(47)41-28-22-52-37(51)30-13-11-20-44(30)34(48)23(2)39-32(46)24(3)42(4)36(50)29-12-10-19-43(29)35(28)49/h9,14-18,23-24,27-30H,5-8,10-13,19-22H2,1-4H3,(H,39,46)(H,40,45)(H,41,47)/b14-9+/t23-,24-,27-,28-,29-,30-/m0/s1.
What are the key properties of (E)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]oct-2-enamide?
(E)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]oct-2-enamide has a molecular weight of 743.30 g/mol, XLogP of 1.88, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]oct-2-enamide is sourced from PubChem (CID 59753302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).