tert-butyl (2S)-2-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate

C32H47N5O3S — CID 160663675

About tert-butyl (2S)-2-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate

tert-butyl (2S)-2-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate (PubChem CID 160663675) has the molecular formula C32H47N5O3S and a molecular weight of 581.83 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate
• PubChem CID: 160663675
• Molecular Formula: C32H47N5O3S
• Molecular Weight: 581.83 g/mol
• Exact Mass: 581.34
• IUPAC Name: tert-butyl (2S)-2-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate
• SMILES: CC(=O)NCCN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](NC1=NC2C=CC=CC2S1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H47N5O3S/c1-23(38)33-19-22-37(20-10-9-12-25-17-16-24-11-5-6-13-26(24)34-25)21-18-28(30(39)40-32(2,3)4)36-31-35-27-14-7-8-15-29(27)41-31/h7-8,14-17,27-29H,5-6,9-13,18-22H2,1-4H3,(H,33,38)(H,35,36)/t27?,28-,29?/m0/s1
• InChIKey: ZWDYLPAMXUBPEN-VJPAEBCTSA-N
• XLogP: 4.38
• TPSA: 95.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.83
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate?

The IUPAC name of tert-butyl (2S)-2-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate (CID 160663675) is tert-butyl (2S)-2-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate.

What is the SMILES notation for tert-butyl (2S)-2-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate?

The canonical SMILES for tert-butyl (2S)-2-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate is CC(=O)NCCN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](NC1=NC2C=CC=CC2S1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate?

The InChIKey is ZWDYLPAMXUBPEN-VJPAEBCTSA-N. The full InChI is InChI=1S/C32H47N5O3S/c1-23(38)33-19-22-37(20-10-9-12-25-17-16-24-11-5-6-13-26(24)34-25)21-18-28(30(39)40-32(2,3)4)36-31-35-27-14-7-8-15-29(27)41-31/h7-8,14-17,27-29H,5-6,9-13,18-22H2,1-4H3,(H,33,38)(H,35,36)/t27?,28-,29?/m0/s1.

What are the key properties of tert-butyl (2S)-2-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate?

tert-butyl (2S)-2-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate has a molecular weight of 581.83 g/mol, XLogP of 4.38, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate is sourced from PubChem (CID 160663675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).