N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]tetradecanamide

C36H56N4O4 — CID 122194495

IUPACN-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O
InChIInChI=1S/C36H56N4O4/c1-4-5-6-7-8-9-10-11-12-13-17-23-34(42)38-32(27-29-20-15-14-16-21-29)36(44)40-31-22-18-19-26-37-33(41)25-24-30(28(2)3)39-35(31)43/h14-16,18,20-22,24-25,28,30-32H,4-13,17,19,23,26-27H2,1-3H3,(H,37,41)(H,38,42)(H,39,43)(H,40,44)/b22-18+,25-24+/t30-,31+,32+/m1/s1
InChIKeyVSPIRBJJCHNPFL-QUKJYEMCSA-N
MW608.87 g/mol
LogP5.67
Rot. Bonds18

About N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]tetradecanamide

N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]tetradecanamide (PubChem CID 122194495) has the molecular formula C36H56N4O4 and a molecular weight of 608.87 g/mol. Its IUPAC name is N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]tetradecanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]tetradecanamide
PubChem CID122194495
Molecular FormulaC36H56N4O4
Molecular Weight608.87 g/mol
Exact Mass608.43
IUPAC NameN-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O
InChIInChI=1S/C36H56N4O4/c1-4-5-6-7-8-9-10-11-12-13-17-23-34(42)38-32(27-29-20-15-14-16-21-29)36(44)40-31-22-18-19-26-37-33(41)25-24-30(28(2)3)39-35(31)43/h14-16,18,20-22,24-25,28,30-32H,4-13,17,19,23,26-27H2,1-3H3,(H,37,41)(H,38,42)(H,39,43)(H,40,44)/b22-18+,25-24+/t30-,31+,32+/m1/s1
InChIKeyVSPIRBJJCHNPFL-QUKJYEMCSA-N
XLogP5.67
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.87
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]tetradecanamide?
The IUPAC name of N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]tetradecanamide (CID 122194495) is N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]tetradecanamide.
What is the SMILES notation for N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]tetradecanamide?
The canonical SMILES for N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]tetradecanamide is CCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O.
What is the InChIKey of N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]tetradecanamide?
The InChIKey is VSPIRBJJCHNPFL-QUKJYEMCSA-N. The full InChI is InChI=1S/C36H56N4O4/c1-4-5-6-7-8-9-10-11-12-13-17-23-34(42)38-32(27-29-20-15-14-16-21-29)36(44)40-31-22-18-19-26-37-33(41)25-24-30(28(2)3)39-35(31)43/h14-16,18,20-22,24-25,28,30-32H,4-13,17,19,23,26-27H2,1-3H3,(H,37,41)(H,38,42)(H,39,43)(H,40,44)/b22-18+,25-24+/t30-,31+,32+/m1/s1.
What are the key properties of N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]tetradecanamide?
N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]tetradecanamide has a molecular weight of 608.87 g/mol, XLogP of 5.67, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]tetradecanamide is sourced from PubChem (CID 122194495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).