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]undecanamide

C33H50N4O4 — CID 122194492

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]undecanamide
SMILESCCCCCCCCCCC(=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/C33H50N4O4/c1-4-5-6-7-8-9-10-14-20-31(39)35-29(24-26-17-12-11-13-18-26)33(41)37-28-19-15-16-23-34-30(38)22-21-27(25(2)3)36-32(28)40/h11-13,15,17-19,21-22,25,27-29H,4-10,14,16,20,23-24H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/b19-15+,22-21+/t27-,28+,29+/m1/s1
InChIKeyXPTCMFHTUCJUHU-FYKGNZFRSA-N
MW566.79 g/mol
LogP4.50
Rot. Bonds15

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]undecanamide

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]undecanamide (PubChem CID 122194492) has the molecular formula C33H50N4O4 and a molecular weight of 566.79 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-phenylpropan-2-yl]undecanamide.

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]undecanamide
PubChem CID122194492
Molecular FormulaC33H50N4O4
Molecular Weight566.79 g/mol
Exact Mass566.38
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]undecanamide
SMILESCCCCCCCCCCC(=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/C33H50N4O4/c1-4-5-6-7-8-9-10-14-20-31(39)35-29(24-26-17-12-11-13-18-26)33(41)37-28-19-15-16-23-34-30(38)22-21-27(25(2)3)36-32(28)40/h11-13,15,17-19,21-22,25,27-29H,4-10,14,16,20,23-24H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/b19-15+,22-21+/t27-,28+,29+/m1/s1
InChIKeyXPTCMFHTUCJUHU-FYKGNZFRSA-N
XLogP4.50
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.79
LogP ≤ 54.50
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]undecanamide 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]undecanamide?
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]undecanamide (CID 122194492) 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]undecanamide.
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]undecanamide?
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]undecanamide is CCCCCCCCCCC(=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]undecanamide?
The InChIKey is XPTCMFHTUCJUHU-FYKGNZFRSA-N. The full InChI is InChI=1S/C33H50N4O4/c1-4-5-6-7-8-9-10-14-20-31(39)35-29(24-26-17-12-11-13-18-26)33(41)37-28-19-15-16-23-34-30(38)22-21-27(25(2)3)36-32(28)40/h11-13,15,17-19,21-22,25,27-29H,4-10,14,16,20,23-24H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/b19-15+,22-21+/t27-,28+,29+/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]undecanamide?
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]undecanamide has a molecular weight of 566.79 g/mol, XLogP of 4.50, 15 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]undecanamide is sourced from PubChem (CID 122194492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).