N-[(2S)-3-(4-bromophenyl)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxopropan-2-yl]decanamide

C32H47BrN4O4 — CID 122194569

IUPACN-[(2S)-3-(4-bromophenyl)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxopropan-2-yl]decanamide
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O
InChIInChI=1S/C32H47BrN4O4/c1-4-5-6-7-8-9-10-14-30(39)35-28(22-24-15-17-25(33)18-16-24)32(41)37-27-13-11-12-21-34-29(38)20-19-26(23(2)3)36-31(27)40/h11,13,15-20,23,26-28H,4-10,12,14,21-22H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/b13-11+,20-19+/t26-,27+,28+/m1/s1
InChIKeyWXNBDUHNYPOBHC-KAKVLOAGSA-N
MW631.66 g/mol
LogP4.88
Rot. Bonds14

About N-[(2S)-3-(4-bromophenyl)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxopropan-2-yl]decanamide

N-[(2S)-3-(4-bromophenyl)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxopropan-2-yl]decanamide (PubChem CID 122194569) has the molecular formula C32H47BrN4O4 and a molecular weight of 631.66 g/mol. Its IUPAC name is N-[(2S)-3-(4-bromophenyl)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxopropan-2-yl]decanamide.

Molecular Properties

Compound NameN-[(2S)-3-(4-bromophenyl)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxopropan-2-yl]decanamide
PubChem CID122194569
Molecular FormulaC32H47BrN4O4
Molecular Weight631.66 g/mol
Exact Mass630.28
IUPAC NameN-[(2S)-3-(4-bromophenyl)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxopropan-2-yl]decanamide
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O
InChIInChI=1S/C32H47BrN4O4/c1-4-5-6-7-8-9-10-14-30(39)35-28(22-24-15-17-25(33)18-16-24)32(41)37-27-13-11-12-21-34-29(38)20-19-26(23(2)3)36-31(27)40/h11,13,15-20,23,26-28H,4-10,12,14,21-22H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/b13-11+,20-19+/t26-,27+,28+/m1/s1
InChIKeyWXNBDUHNYPOBHC-KAKVLOAGSA-N
XLogP4.88
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.66
LogP ≤ 54.88
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)-3-(4-bromophenyl)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxopropan-2-yl]decanamide?
The IUPAC name of N-[(2S)-3-(4-bromophenyl)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxopropan-2-yl]decanamide (CID 122194569) is N-[(2S)-3-(4-bromophenyl)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxopropan-2-yl]decanamide.
What is the SMILES notation for N-[(2S)-3-(4-bromophenyl)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxopropan-2-yl]decanamide?
The canonical SMILES for N-[(2S)-3-(4-bromophenyl)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxopropan-2-yl]decanamide is CCCCCCCCCC(=O)N[C@@H](Cc1ccc(Br)cc1)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)-3-(4-bromophenyl)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxopropan-2-yl]decanamide?
The InChIKey is WXNBDUHNYPOBHC-KAKVLOAGSA-N. The full InChI is InChI=1S/C32H47BrN4O4/c1-4-5-6-7-8-9-10-14-30(39)35-28(22-24-15-17-25(33)18-16-24)32(41)37-27-13-11-12-21-34-29(38)20-19-26(23(2)3)36-31(27)40/h11,13,15-20,23,26-28H,4-10,12,14,21-22H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/b13-11+,20-19+/t26-,27+,28+/m1/s1.
What are the key properties of N-[(2S)-3-(4-bromophenyl)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxopropan-2-yl]decanamide?
N-[(2S)-3-(4-bromophenyl)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxopropan-2-yl]decanamide has a molecular weight of 631.66 g/mol, XLogP of 4.88, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(4-bromophenyl)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxopropan-2-yl]decanamide is sourced from PubChem (CID 122194569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).