(2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]propanamide

C28H37N5O6S — CID 87259742

IUPAC(2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]propanamide
SMILESCCOC(Cc1csc2ccccc12)(OCC)[C@H](C)NC(=O)[C@H](C)NC(=O)CONC(=O)NCc1ccncc1
InChIInChI=1S/C28H37N5O6S/c1-5-37-28(38-6-2,15-22-18-40-24-10-8-7-9-23(22)24)20(4)32-26(35)19(3)31-25(34)17-39-33-27(36)30-16-21-11-13-29-14-12-21/h7-14,18-20H,5-6,15-17H2,1-4H3,(H,31,34)(H,32,35)(H2,30,33,36)/t19-,20-/m0/s1
InChIKeyJNKIEXZCUNRMKC-PMACEKPBSA-N
MW571.70 g/mol
LogP3.05
Rot. Bonds15

About (2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]propanamide

(2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]propanamide (PubChem CID 87259742) has the molecular formula C28H37N5O6S and a molecular weight of 571.70 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]propanamide
PubChem CID87259742
Molecular FormulaC28H37N5O6S
Molecular Weight571.70 g/mol
Exact Mass571.25
IUPAC Name(2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]propanamide
SMILESCCOC(Cc1csc2ccccc12)(OCC)[C@H](C)NC(=O)[C@H](C)NC(=O)CONC(=O)NCc1ccncc1
InChIInChI=1S/C28H37N5O6S/c1-5-37-28(38-6-2,15-22-18-40-24-10-8-7-9-23(22)24)20(4)32-26(35)19(3)31-25(34)17-39-33-27(36)30-16-21-11-13-29-14-12-21/h7-14,18-20H,5-6,15-17H2,1-4H3,(H,31,34)(H,32,35)(H2,30,33,36)/t19-,20-/m0/s1
InChIKeyJNKIEXZCUNRMKC-PMACEKPBSA-N
XLogP3.05
TPSA139.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]propanamide
CID 67075344
[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-6-oxo-5-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]hexyl]-tert-butylcarbamic acid
CID 87263589
2-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide
CID 87259708
[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid
CID 87263410
(2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-N'-tritylbutanediamide
CID 86652621
(2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 86652617
4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-4-oxobutanoic acid
CID 87687294
N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 87259615
3-acetamido-N-(1-benzothiophen-3-ylmethyl)-3-thiophen-2-ylpropanamide
CID 71894859
2-(1-benzothiophen-3-ylmethylamino)-N-propan-2-ylacetamide
CID 60704968
3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid
CID 115164300
2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]-N-(pyridin-4-ylmethyl)propanamide
CID 45371525

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]propanamide (CID 87259742) is (2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]propanamide is CCOC(Cc1csc2ccccc12)(OCC)[C@H](C)NC(=O)[C@H](C)NC(=O)CONC(=O)NCc1ccncc1.
What is the InChIKey of (2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]propanamide?
The InChIKey is JNKIEXZCUNRMKC-PMACEKPBSA-N. The full InChI is InChI=1S/C28H37N5O6S/c1-5-37-28(38-6-2,15-22-18-40-24-10-8-7-9-23(22)24)20(4)32-26(35)19(3)31-25(34)17-39-33-27(36)30-16-21-11-13-29-14-12-21/h7-14,18-20H,5-6,15-17H2,1-4H3,(H,31,34)(H,32,35)(H2,30,33,36)/t19-,20-/m0/s1.
What are the key properties of (2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]propanamide?
(2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]propanamide has a molecular weight of 571.70 g/mol, XLogP of 3.05, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]propanamide is sourced from PubChem (CID 87259742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).