N-[(2S)-3-(3-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 122194568

IUPACN-[(2S)-3-(3-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](Cc1cccc(Br)c1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O
InChIInChI=1S/C32H47BrN4O4/c1-4-5-6-7-8-9-10-17-30(39)35-28(22-24-14-13-15-25(33)21-24)32(41)37-27-16-11-12-20-34-29(38)19-18-26(23(2)3)36-31(27)40/h11,13-16,18-19,21,23,26-28H,4-10,12,17,20,22H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/b16-11+,19-18+/t26-,27+,28+/m1/s1
InChIKeyJGZTWCQGBFKPJH-CIWMLXAISA-N
MW631.66 g/mol
LogP4.88
Rot. Bonds14

About N-[(2S)-3-(3-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-(3-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 122194568) has the molecular formula C32H47BrN4O4 and a molecular weight of 631.66 g/mol. Its IUPAC name is N-[(2S)-3-(3-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-(3-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 CID122194568
Molecular FormulaC32H47BrN4O4
Molecular Weight631.66 g/mol
Exact Mass630.28
IUPAC NameN-[(2S)-3-(3-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](Cc1cccc(Br)c1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O
InChIInChI=1S/C32H47BrN4O4/c1-4-5-6-7-8-9-10-17-30(39)35-28(22-24-14-13-15-25(33)21-24)32(41)37-27-16-11-12-20-34-29(38)19-18-26(23(2)3)36-31(27)40/h11,13-16,18-19,21,23,26-28H,4-10,12,17,20,22H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/b16-11+,19-18+/t26-,27+,28+/m1/s1
InChIKeyJGZTWCQGBFKPJH-CIWMLXAISA-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'}

Analyze N-[(2S)-3-(3-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sansalvamide A amide
CID 11490180
(3S,6S,9S,12S)-3-benzyl-6,9,12-tri-sec-butyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone
CID 44572036
Almiramide C
CID 46237304
tert-butyl N-[(1S)-2-(3-bromophenyl)-1-[(cyanomethyl)carbamoyl]ethyl]carbamate
CID 11581727
acs.jmedchem.1c00409_ST.218
CID 154732787
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]decanamide
CID 86302666
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N,2,5-trimethylhex-2-enamide
CID 10005654
(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 10415204
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
CID 10457535
Dragonamide E
CID 44627610
4-bromo-N-[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]benzamide
CID 3591440
cyclo[N(Me)Leu-Leu-Val-Leu-Phe]
CID 11204171

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-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-(3-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 122194568) is N-[(2S)-3-(3-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-(3-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-(3-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](Cc1cccc(Br)c1)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-(3-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 JGZTWCQGBFKPJH-CIWMLXAISA-N. The full InChI is InChI=1S/C32H47BrN4O4/c1-4-5-6-7-8-9-10-17-30(39)35-28(22-24-14-13-15-25(33)21-24)32(41)37-27-16-11-12-20-34-29(38)19-18-26(23(2)3)36-31(27)40/h11,13-16,18-19,21,23,26-28H,4-10,12,17,20,22H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/b16-11+,19-18+/t26-,27+,28+/m1/s1.
What are the key properties of N-[(2S)-3-(3-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-(3-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-(3-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 122194568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).