4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid

C28H29N3O4S — CID 70564780

IUPAC4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid
SMILESCC1(C(=O)N(CCCC(=O)O)Cc2ccc3cc[nH]c3c2)CCN1C(=O)Cc1csc2ccccc12
InChIInChI=1S/C28H29N3O4S/c1-28(11-14-31(28)25(32)16-21-18-36-24-6-3-2-5-22(21)24)27(35)30(13-4-7-26(33)34)17-19-8-9-20-10-12-29-23(20)15-19/h2-3,5-6,8-10,12,15,18,29H,4,7,11,13-14,16-17H2,1H3,(H,33,34)
InChIKeyJMKYPDLUNNTTDW-UHFFFAOYSA-N
MW503.62 g/mol
LogP4.81
Rot. Bonds9

About 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid

4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid (PubChem CID 70564780) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid
PubChem CID70564780
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Name4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid
SMILESCC1(C(=O)N(CCCC(=O)O)Cc2ccc3cc[nH]c3c2)CCN1C(=O)Cc1csc2ccccc12
InChIInChI=1S/C28H29N3O4S/c1-28(11-14-31(28)25(32)16-21-18-36-24-6-3-2-5-22(21)24)27(35)30(13-4-7-26(33)34)17-19-8-9-20-10-12-29-23(20)15-19/h2-3,5-6,8-10,12,15,18,29H,4,7,11,13-14,16-17H2,1H3,(H,33,34)
InChIKeyJMKYPDLUNNTTDW-UHFFFAOYSA-N
XLogP4.81
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid?
The IUPAC name of 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid (CID 70564780) is 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid.
What is the SMILES notation for 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid?
The canonical SMILES for 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid is CC1(C(=O)N(CCCC(=O)O)Cc2ccc3cc[nH]c3c2)CCN1C(=O)Cc1csc2ccccc12.
What is the InChIKey of 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid?
The InChIKey is JMKYPDLUNNTTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-28(11-14-31(28)25(32)16-21-18-36-24-6-3-2-5-22(21)24)27(35)30(13-4-7-26(33)34)17-19-8-9-20-10-12-29-23(20)15-19/h2-3,5-6,8-10,12,15,18,29H,4,7,11,13-14,16-17H2,1H3,(H,33,34).
What are the key properties of 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid?
4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid has a molecular weight of 503.62 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid is sourced from PubChem (CID 70564780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).