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]tridecanamide

C35H54N4O4 — CID 122194494

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]tridecanamide
SMILESCCCCCCCCCCCCC(=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/C35H54N4O4/c1-4-5-6-7-8-9-10-11-12-16-22-33(41)37-31(26-28-19-14-13-15-20-28)35(43)39-30-21-17-18-25-36-32(40)24-23-29(27(2)3)38-34(30)42/h13-15,17,19-21,23-24,27,29-31H,4-12,16,18,22,25-26H2,1-3H3,(H,36,40)(H,37,41)(H,38,42)(H,39,43)/b21-17+,24-23+/t29-,30+,31+/m1/s1
InChIKeyCKQWQGFEWVJDBW-UNBINKRHSA-N
MW594.84 g/mol
LogP5.28
Rot. Bonds17

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]tridecanamide

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]tridecanamide (PubChem CID 122194494) has the molecular formula C35H54N4O4 and a molecular weight of 594.84 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]tridecanamide.

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]tridecanamide
PubChem CID122194494
Molecular FormulaC35H54N4O4
Molecular Weight594.84 g/mol
Exact Mass594.41
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]tridecanamide
SMILESCCCCCCCCCCCCC(=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/C35H54N4O4/c1-4-5-6-7-8-9-10-11-12-16-22-33(41)37-31(26-28-19-14-13-15-20-28)35(43)39-30-21-17-18-25-36-32(40)24-23-29(27(2)3)38-34(30)42/h13-15,17,19-21,23-24,27,29-31H,4-12,16,18,22,25-26H2,1-3H3,(H,36,40)(H,37,41)(H,38,42)(H,39,43)/b21-17+,24-23+/t29-,30+,31+/m1/s1
InChIKeyCKQWQGFEWVJDBW-UNBINKRHSA-N
XLogP5.28
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.84
LogP ≤ 55.28
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'}

Analyze 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]tridecanamide with MolForge

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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]tridecanamide?
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]tridecanamide (CID 122194494) 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]tridecanamide.
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]tridecanamide?
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]tridecanamide is CCCCCCCCCCCCC(=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]tridecanamide?
The InChIKey is CKQWQGFEWVJDBW-UNBINKRHSA-N. The full InChI is InChI=1S/C35H54N4O4/c1-4-5-6-7-8-9-10-11-12-16-22-33(41)37-31(26-28-19-14-13-15-20-28)35(43)39-30-21-17-18-25-36-32(40)24-23-29(27(2)3)38-34(30)42/h13-15,17,19-21,23-24,27,29-31H,4-12,16,18,22,25-26H2,1-3H3,(H,36,40)(H,37,41)(H,38,42)(H,39,43)/b21-17+,24-23+/t29-,30+,31+/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]tridecanamide?
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]tridecanamide has a molecular weight of 594.84 g/mol, XLogP of 5.28, 17 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]tridecanamide is sourced from PubChem (CID 122194494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).