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]dodecanamide

C34H52N4O4 — CID 122194493

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]dodecanamide
SMILESCCCCCCCCCCCC(=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/C34H52N4O4/c1-4-5-6-7-8-9-10-11-15-21-32(40)36-30(25-27-18-13-12-14-19-27)34(42)38-29-20-16-17-24-35-31(39)23-22-28(26(2)3)37-33(29)41/h12-14,16,18-20,22-23,26,28-30H,4-11,15,17,21,24-25H2,1-3H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)/b20-16+,23-22+/t28-,29+,30+/m1/s1
InChIKeyPGWOXWXTIXHFOL-IERGWYBWSA-N
MW580.81 g/mol
LogP4.89
Rot. Bonds16

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]dodecanamide

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]dodecanamide (PubChem CID 122194493) has the molecular formula C34H52N4O4 and a molecular weight of 580.81 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]dodecanamide.

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]dodecanamide
PubChem CID122194493
Molecular FormulaC34H52N4O4
Molecular Weight580.81 g/mol
Exact Mass580.40
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]dodecanamide
SMILESCCCCCCCCCCCC(=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/C34H52N4O4/c1-4-5-6-7-8-9-10-11-15-21-32(40)36-30(25-27-18-13-12-14-19-27)34(42)38-29-20-16-17-24-35-31(39)23-22-28(26(2)3)37-33(29)41/h12-14,16,18-20,22-23,26,28-30H,4-11,15,17,21,24-25H2,1-3H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)/b20-16+,23-22+/t28-,29+,30+/m1/s1
InChIKeyPGWOXWXTIXHFOL-IERGWYBWSA-N
XLogP4.89
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.81
LogP ≤ 54.89
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]dodecanamide?
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]dodecanamide (CID 122194493) 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]dodecanamide.
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]dodecanamide?
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]dodecanamide is CCCCCCCCCCCC(=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]dodecanamide?
The InChIKey is PGWOXWXTIXHFOL-IERGWYBWSA-N. The full InChI is InChI=1S/C34H52N4O4/c1-4-5-6-7-8-9-10-11-15-21-32(40)36-30(25-27-18-13-12-14-19-27)34(42)38-29-20-16-17-24-35-31(39)23-22-28(26(2)3)37-33(29)41/h12-14,16,18-20,22-23,26,28-30H,4-11,15,17,21,24-25H2,1-3H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)/b20-16+,23-22+/t28-,29+,30+/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]dodecanamide?
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]dodecanamide has a molecular weight of 580.81 g/mol, XLogP of 4.89, 16 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]dodecanamide is sourced from PubChem (CID 122194493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).