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-thiophen-2-ylpropan-2-yl]decanamide

C30H46N4O4S — CID 122193069

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-thiophen-2-ylpropan-2-yl]decanamide
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O
InChIInChI=1S/C30H46N4O4S/c1-4-5-6-7-8-9-10-16-28(36)32-26(21-23-14-13-20-39-23)30(38)34-25-15-11-12-19-31-27(35)18-17-24(22(2)3)33-29(25)37/h11,13-15,17-18,20,22,24-26H,4-10,12,16,19,21H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)/b15-11+,18-17+/t24-,25+,26+/m1/s1
InChIKeyILBLMYWPIWSUJY-JBPZQVQSSA-N
MW558.79 g/mol
LogP4.17
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-thiophen-2-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-thiophen-2-ylpropan-2-yl]decanamide (PubChem CID 122193069) has the molecular formula C30H46N4O4S and a molecular weight of 558.79 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-thiophen-2-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-thiophen-2-ylpropan-2-yl]decanamide
PubChem CID122193069
Molecular FormulaC30H46N4O4S
Molecular Weight558.79 g/mol
Exact Mass558.32
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-thiophen-2-ylpropan-2-yl]decanamide
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O
InChIInChI=1S/C30H46N4O4S/c1-4-5-6-7-8-9-10-16-28(36)32-26(21-23-14-13-20-39-23)30(38)34-25-15-11-12-19-31-27(35)18-17-24(22(2)3)33-29(25)37/h11,13-15,17-18,20,22,24-26H,4-10,12,16,19,21H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)/b15-11+,18-17+/t24-,25+,26+/m1/s1
InChIKeyILBLMYWPIWSUJY-JBPZQVQSSA-N
XLogP4.17
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.79
LogP ≤ 54.17
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-thiophen-2-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-thiophen-2-ylpropan-2-yl]decanamide (CID 122193069) 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-thiophen-2-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-thiophen-2-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-thiophen-2-ylpropan-2-yl]decanamide is CCCCCCCCCC(=O)N[C@@H](Cc1cccs1)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-thiophen-2-ylpropan-2-yl]decanamide?
The InChIKey is ILBLMYWPIWSUJY-JBPZQVQSSA-N. The full InChI is InChI=1S/C30H46N4O4S/c1-4-5-6-7-8-9-10-16-28(36)32-26(21-23-14-13-20-39-23)30(38)34-25-15-11-12-19-31-27(35)18-17-24(22(2)3)33-29(25)37/h11,13-15,17-18,20,22,24-26H,4-10,12,16,19,21H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)/b15-11+,18-17+/t24-,25+,26+/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-thiophen-2-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-thiophen-2-ylpropan-2-yl]decanamide has a molecular weight of 558.79 g/mol, XLogP of 4.17, 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-thiophen-2-ylpropan-2-yl]decanamide is sourced from PubChem (CID 122193069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).