(2S)-N-[(2S)-1-(4-bromophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(thiolan-2-yl)pentanoylamino]acetyl]amino]pentanamide

C29H43BrN4O5S — CID 58754294

IUPAC(2S)-N-[(2S)-1-(4-bromophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(thiolan-2-yl)pentanoylamino]acetyl]amino]pentanamide
SMILESCCNC(=O)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CCCCC1CCCS1
InChIInChI=1S/C29H43BrN4O5S/c1-4-31-29(39)27(37)23(17-20-11-13-21(30)14-12-20)34-28(38)24(16-19(2)3)33-26(36)18-32-25(35)10-6-5-8-22-9-7-15-40-22/h11-14,19,22-24H,4-10,15-18H2,1-3H3,(H,31,39)(H,32,35)(H,33,36)(H,34,38)/t22?,23-,24-/m0/s1
InChIKeyHIBSCUNURFKROL-VYCPFJESSA-N
MW639.66 g/mol
LogP3.28
Rot. Bonds17

About (2S)-N-[(2S)-1-(4-bromophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(thiolan-2-yl)pentanoylamino]acetyl]amino]pentanamide

(2S)-N-[(2S)-1-(4-bromophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(thiolan-2-yl)pentanoylamino]acetyl]amino]pentanamide (PubChem CID 58754294) has the molecular formula C29H43BrN4O5S and a molecular weight of 639.66 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(4-bromophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(thiolan-2-yl)pentanoylamino]acetyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(4-bromophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(thiolan-2-yl)pentanoylamino]acetyl]amino]pentanamide
PubChem CID58754294
Molecular FormulaC29H43BrN4O5S
Molecular Weight639.66 g/mol
Exact Mass638.21
IUPAC Name(2S)-N-[(2S)-1-(4-bromophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(thiolan-2-yl)pentanoylamino]acetyl]amino]pentanamide
SMILESCCNC(=O)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CCCCC1CCCS1
InChIInChI=1S/C29H43BrN4O5S/c1-4-31-29(39)27(37)23(17-20-11-13-21(30)14-12-20)34-28(38)24(16-19(2)3)33-26(36)18-32-25(35)10-6-5-8-22-9-7-15-40-22/h11-14,19,22-24H,4-10,15-18H2,1-3H3,(H,31,39)(H,32,35)(H,33,36)(H,34,38)/t22?,23-,24-/m0/s1
InChIKeyHIBSCUNURFKROL-VYCPFJESSA-N
XLogP3.28
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.66
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-(4-bromophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(thiolan-2-yl)pentanoylamino]acetyl]amino]pentanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(thiolan-2-yl)pentanoylamino]butanamide
CID 58754338
(2S)-N-[(2S)-1-(3,4-difluorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(2-oxodithiolan-3-yl)pentanoylamino]acetyl]amino]pentanamide
CID 58754205
(2S)-2-[[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methylpentanamide
CID 58754329
(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylpentanoyl]amino]-2-oxobutanoic acid
CID 58754288
(2S)-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(1-oxothiolan-2-yl)pentanoylamino]butanamide
CID 58754330
(2S)-N-[(2S)-4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide
CID 58754213
N-[1-[[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 135306485
(2S)-2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methylbutanamide
CID 58754295
(3S)-4-(4-bromophenyl)-3-[[(2S)-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanoyl]amino]-2-oxobutanoic acid
CID 58754229
(2S)-2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 118950333
3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
CID 24901427
methyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate
CID 24906121

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(4-bromophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(thiolan-2-yl)pentanoylamino]acetyl]amino]pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-(4-bromophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(thiolan-2-yl)pentanoylamino]acetyl]amino]pentanamide (CID 58754294) is (2S)-N-[(2S)-1-(4-bromophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(thiolan-2-yl)pentanoylamino]acetyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(4-bromophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(thiolan-2-yl)pentanoylamino]acetyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(4-bromophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(thiolan-2-yl)pentanoylamino]acetyl]amino]pentanamide is CCNC(=O)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CCCCC1CCCS1.
What is the InChIKey of (2S)-N-[(2S)-1-(4-bromophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(thiolan-2-yl)pentanoylamino]acetyl]amino]pentanamide?
The InChIKey is HIBSCUNURFKROL-VYCPFJESSA-N. The full InChI is InChI=1S/C29H43BrN4O5S/c1-4-31-29(39)27(37)23(17-20-11-13-21(30)14-12-20)34-28(38)24(16-19(2)3)33-26(36)18-32-25(35)10-6-5-8-22-9-7-15-40-22/h11-14,19,22-24H,4-10,15-18H2,1-3H3,(H,31,39)(H,32,35)(H,33,36)(H,34,38)/t22?,23-,24-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(4-bromophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(thiolan-2-yl)pentanoylamino]acetyl]amino]pentanamide?
(2S)-N-[(2S)-1-(4-bromophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(thiolan-2-yl)pentanoylamino]acetyl]amino]pentanamide has a molecular weight of 639.66 g/mol, XLogP of 3.28, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(4-bromophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(thiolan-2-yl)pentanoylamino]acetyl]amino]pentanamide is sourced from PubChem (CID 58754294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).