(2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-cyclohexyl-N-(2-methoxyethyl)propanamide

C23H33N3O3S — CID 140518634

IUPAC(2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-cyclohexyl-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C(N)Cc1csc2ccccc12
InChIInChI=1S/C23H33N3O3S/c1-29-12-11-25-23(28)20(13-16-7-3-2-4-8-16)26-22(27)19(24)14-17-15-30-21-10-6-5-9-18(17)21/h5-6,9-10,15-16,19-20H,2-4,7-8,11-14,24H2,1H3,(H,25,28)(H,26,27)/t19?,20-/m0/s1
InChIKeyBGUOHKMEHKHQKV-ANYOKISRSA-N
MW431.60 g/mol
LogP2.99
Rot. Bonds10

About (2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-cyclohexyl-N-(2-methoxyethyl)propanamide

(2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-cyclohexyl-N-(2-methoxyethyl)propanamide (PubChem CID 140518634) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is (2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-cyclohexyl-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-cyclohexyl-N-(2-methoxyethyl)propanamide
PubChem CID140518634
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name(2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-cyclohexyl-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C(N)Cc1csc2ccccc12
InChIInChI=1S/C23H33N3O3S/c1-29-12-11-25-23(28)20(13-16-7-3-2-4-8-16)26-22(27)19(24)14-17-15-30-21-10-6-5-9-18(17)21/h5-6,9-10,15-16,19-20H,2-4,7-8,11-14,24H2,1H3,(H,25,28)(H,26,27)/t19?,20-/m0/s1
InChIKeyBGUOHKMEHKHQKV-ANYOKISRSA-N
XLogP2.99
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-cyclohexyl-N-(2-methoxyethyl)propanamide?
The IUPAC name of (2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-cyclohexyl-N-(2-methoxyethyl)propanamide (CID 140518634) is (2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-cyclohexyl-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-cyclohexyl-N-(2-methoxyethyl)propanamide?
The canonical SMILES for (2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-cyclohexyl-N-(2-methoxyethyl)propanamide is COCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C(N)Cc1csc2ccccc12.
What is the InChIKey of (2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-cyclohexyl-N-(2-methoxyethyl)propanamide?
The InChIKey is BGUOHKMEHKHQKV-ANYOKISRSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-29-12-11-25-23(28)20(13-16-7-3-2-4-8-16)26-22(27)19(24)14-17-15-30-21-10-6-5-9-18(17)21/h5-6,9-10,15-16,19-20H,2-4,7-8,11-14,24H2,1H3,(H,25,28)(H,26,27)/t19?,20-/m0/s1.
What are the key properties of (2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-cyclohexyl-N-(2-methoxyethyl)propanamide?
(2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-cyclohexyl-N-(2-methoxyethyl)propanamide has a molecular weight of 431.60 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-cyclohexyl-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 140518634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).