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-pyridin-3-ylpropan-2-yl]decanamide

C31H47N5O4 — CID 122194575

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-pyridin-3-ylpropan-2-yl]decanamide
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O
InChIInChI=1S/C31H47N5O4/c1-4-5-6-7-8-9-10-16-29(38)34-27(21-24-14-13-19-32-22-24)31(40)36-26-15-11-12-20-33-28(37)18-17-25(23(2)3)35-30(26)39/h11,13-15,17-19,22-23,25-27H,4-10,12,16,20-21H2,1-3H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)/b15-11+,18-17+/t25-,26+,27+/m1/s1
InChIKeyPVSZBTRXJWAFCH-ZWJKFTNTSA-N
MW553.75 g/mol
LogP3.51
Rot. Bonds14

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-pyridin-3-ylpropan-2-yl]decanamide

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-pyridin-3-ylpropan-2-yl]decanamide (PubChem CID 122194575) has the molecular formula C31H47N5O4 and a molecular weight of 553.75 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-pyridin-3-ylpropan-2-yl]decanamide.

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-pyridin-3-ylpropan-2-yl]decanamide
PubChem CID122194575
Molecular FormulaC31H47N5O4
Molecular Weight553.75 g/mol
Exact Mass553.36
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-pyridin-3-ylpropan-2-yl]decanamide
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O
InChIInChI=1S/C31H47N5O4/c1-4-5-6-7-8-9-10-16-29(38)34-27(21-24-14-13-19-32-22-24)31(40)36-26-15-11-12-20-33-28(37)18-17-25(23(2)3)35-30(26)39/h11,13-15,17-19,22-23,25-27H,4-10,12,16,20-21H2,1-3H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)/b15-11+,18-17+/t25-,26+,27+/m1/s1
InChIKeyPVSZBTRXJWAFCH-ZWJKFTNTSA-N
XLogP3.51
TPSA129.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.75
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-pyridin-3-ylpropan-2-yl]decanamide?
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-pyridin-3-ylpropan-2-yl]decanamide (CID 122194575) 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-pyridin-3-ylpropan-2-yl]decanamide.
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-pyridin-3-ylpropan-2-yl]decanamide?
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-pyridin-3-ylpropan-2-yl]decanamide is CCCCCCCCCC(=O)N[C@@H](Cc1cccnc1)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-pyridin-3-ylpropan-2-yl]decanamide?
The InChIKey is PVSZBTRXJWAFCH-ZWJKFTNTSA-N. The full InChI is InChI=1S/C31H47N5O4/c1-4-5-6-7-8-9-10-16-29(38)34-27(21-24-14-13-19-32-22-24)31(40)36-26-15-11-12-20-33-28(37)18-17-25(23(2)3)35-30(26)39/h11,13-15,17-19,22-23,25-27H,4-10,12,16,20-21H2,1-3H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)/b15-11+,18-17+/t25-,26+,27+/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-pyridin-3-ylpropan-2-yl]decanamide?
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-pyridin-3-ylpropan-2-yl]decanamide has a molecular weight of 553.75 g/mol, XLogP of 3.51, 14 rotatable bonds, 4 hydrogen bond donors, and 5 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-pyridin-3-ylpropan-2-yl]decanamide is sourced from PubChem (CID 122194575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).