(2S)-N-[(2S)-1-(3a,7a-dihydro-1-benzothiophen-3-yl)-3-oxo-4-quinolin-3-ylbutan-2-yl]-2-amino-N',N'-bis(2-aminoethyl)butanediamide

C29H36N6O3S — CID 162187045

About (2S)-N-[(2S)-1-(3a,7a-dihydro-1-benzothiophen-3-yl)-3-oxo-4-quinolin-3-ylbutan-2-yl]-2-amino-N',N'-bis(2-aminoethyl)butanediamide

(2S)-N-[(2S)-1-(3a,7a-dihydro-1-benzothiophen-3-yl)-3-oxo-4-quinolin-3-ylbutan-2-yl]-2-amino-N',N'-bis(2-aminoethyl)butanediamide (PubChem CID 162187045) has the molecular formula C29H36N6O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(3a,7a-dihydro-1-benzothiophen-3-yl)-3-oxo-4-quinolin-3-ylbutan-2-yl]-2-amino-N',N'-bis(2-aminoethyl)butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-(3a,7a-dihydro-1-benzothiophen-3-yl)-3-oxo-4-quinolin-3-ylbutan-2-yl]-2-amino-N',N'-bis(2-aminoethyl)butanediamide
• PubChem CID: 162187045
• Molecular Formula: C29H36N6O3S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.26
• IUPAC Name: (2S)-N-[(2S)-1-(3a,7a-dihydro-1-benzothiophen-3-yl)-3-oxo-4-quinolin-3-ylbutan-2-yl]-2-amino-N',N'-bis(2-aminoethyl)butanediamide
• SMILES: NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CC1=CSC2C=CC=CC12)C(=O)Cc1cnc2ccccc2c1
• InChI: InChI=1S/C29H36N6O3S/c30-9-11-35(12-10-31)28(37)16-23(32)29(38)34-25(15-21-18-39-27-8-4-2-6-22(21)27)26(36)14-19-13-20-5-1-3-7-24(20)33-17-19/h1-8,13,17-18,22-23,25,27H,9-12,14-16,30-32H2,(H,34,38)/t22?,23-,25-,27?/m0/s1
• InChIKey: MFHMCXPURKGFII-DJWPXMDBSA-N
• XLogP: 1.43
• TPSA: 157.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(3a,7a-dihydro-1-benzothiophen-3-yl)-3-oxo-4-quinolin-3-ylbutan-2-yl]-2-amino-N',N'-bis(2-aminoethyl)butanediamide?

The IUPAC name of (2S)-N-[(2S)-1-(3a,7a-dihydro-1-benzothiophen-3-yl)-3-oxo-4-quinolin-3-ylbutan-2-yl]-2-amino-N',N'-bis(2-aminoethyl)butanediamide (CID 162187045) is (2S)-N-[(2S)-1-(3a,7a-dihydro-1-benzothiophen-3-yl)-3-oxo-4-quinolin-3-ylbutan-2-yl]-2-amino-N',N'-bis(2-aminoethyl)butanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-(3a,7a-dihydro-1-benzothiophen-3-yl)-3-oxo-4-quinolin-3-ylbutan-2-yl]-2-amino-N',N'-bis(2-aminoethyl)butanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-(3a,7a-dihydro-1-benzothiophen-3-yl)-3-oxo-4-quinolin-3-ylbutan-2-yl]-2-amino-N',N'-bis(2-aminoethyl)butanediamide is NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CC1=CSC2C=CC=CC12)C(=O)Cc1cnc2ccccc2c1.

What is the InChIKey of (2S)-N-[(2S)-1-(3a,7a-dihydro-1-benzothiophen-3-yl)-3-oxo-4-quinolin-3-ylbutan-2-yl]-2-amino-N',N'-bis(2-aminoethyl)butanediamide?

The InChIKey is MFHMCXPURKGFII-DJWPXMDBSA-N. The full InChI is InChI=1S/C29H36N6O3S/c30-9-11-35(12-10-31)28(37)16-23(32)29(38)34-25(15-21-18-39-27-8-4-2-6-22(21)27)26(36)14-19-13-20-5-1-3-7-24(20)33-17-19/h1-8,13,17-18,22-23,25,27H,9-12,14-16,30-32H2,(H,34,38)/t22?,23-,25-,27?/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-(3a,7a-dihydro-1-benzothiophen-3-yl)-3-oxo-4-quinolin-3-ylbutan-2-yl]-2-amino-N',N'-bis(2-aminoethyl)butanediamide?

(2S)-N-[(2S)-1-(3a,7a-dihydro-1-benzothiophen-3-yl)-3-oxo-4-quinolin-3-ylbutan-2-yl]-2-amino-N',N'-bis(2-aminoethyl)butanediamide has a molecular weight of 548.71 g/mol, XLogP of 1.43, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-(3a,7a-dihydro-1-benzothiophen-3-yl)-3-oxo-4-quinolin-3-ylbutan-2-yl]-2-amino-N',N'-bis(2-aminoethyl)butanediamide is sourced from PubChem (CID 162187045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).