(2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]propanamide

C30H41N5O5S — CID 67075344

IUPAC(2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]propanamide
SMILESCCOC(Cc1csc2ccccc12)(OCC)[C@H](C)NC(=O)[C@H](C)NC(=O)CN(C)NC(=O)NCc1ccccc1
InChIInChI=1S/C30H41N5O5S/c1-6-39-30(40-7-2,17-24-20-41-26-16-12-11-15-25(24)26)22(4)33-28(37)21(3)32-27(36)19-35(5)34-29(38)31-18-23-13-9-8-10-14-23/h8-16,20-22H,6-7,17-19H2,1-5H3,(H,32,36)(H,33,37)(H2,31,34,38)/t21-,22-/m0/s1
InChIKeyCURQNTADNKHJSY-VXKWHMMOSA-N
MW583.76 g/mol
LogP3.57
Rot. Bonds15

About (2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]propanamide

(2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]propanamide (PubChem CID 67075344) has the molecular formula C30H41N5O5S and a molecular weight of 583.76 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]propanamide
PubChem CID67075344
Molecular FormulaC30H41N5O5S
Molecular Weight583.76 g/mol
Exact Mass583.28
IUPAC Name(2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]propanamide
SMILESCCOC(Cc1csc2ccccc12)(OCC)[C@H](C)NC(=O)[C@H](C)NC(=O)CN(C)NC(=O)NCc1ccccc1
InChIInChI=1S/C30H41N5O5S/c1-6-39-30(40-7-2,17-24-20-41-26-16-12-11-15-25(24)26)22(4)33-28(37)21(3)32-27(36)19-35(5)34-29(38)31-18-23-13-9-8-10-14-23/h8-16,20-22H,6-7,17-19H2,1-5H3,(H,32,36)(H,33,37)(H2,31,34,38)/t21-,22-/m0/s1
InChIKeyCURQNTADNKHJSY-VXKWHMMOSA-N
XLogP3.57
TPSA121.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.76
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]propanamide
CID 87259742
N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide
CID 67088465
2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide
CID 67075483
(2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 67075559
(2S)-N-(1-benzothiophen-3-ylmethyl)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 67075548
N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]propanamide
CID 67075053
[6-[1-benzothiophen-3-ylmethyl(1,1-diethoxypropan-2-yl)amino]-5-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid
CID 67088542
2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide
CID 67088434
2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide
CID 67075570
3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid
CID 115164300
N-[1-[2-(1-benzothiophen-3-yl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 112837070
tert-butyl (3S)-3-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-4-oxobutanoate
CID 67088309

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]propanamide (CID 67075344) is (2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]propanamide is CCOC(Cc1csc2ccccc12)(OCC)[C@H](C)NC(=O)[C@H](C)NC(=O)CN(C)NC(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]propanamide?
The InChIKey is CURQNTADNKHJSY-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H41N5O5S/c1-6-39-30(40-7-2,17-24-20-41-26-16-12-11-15-25(24)26)22(4)33-28(37)21(3)32-27(36)19-35(5)34-29(38)31-18-23-13-9-8-10-14-23/h8-16,20-22H,6-7,17-19H2,1-5H3,(H,32,36)(H,33,37)(H2,31,34,38)/t21-,22-/m0/s1.
What are the key properties of (2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]propanamide?
(2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]propanamide has a molecular weight of 583.76 g/mol, XLogP of 3.57, 15 rotatable bonds, 4 hydrogen bond donors, and 7 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-[(benzylcarbamoylamino)-methylamino]acetyl]amino]propanamide is sourced from PubChem (CID 67075344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).