1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C29H44N4O3S — CID 58737936

About 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 58737936) has the molecular formula C29H44N4O3S and a molecular weight of 528.76 g/mol. Its IUPAC name is 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 58737936
• Molecular Formula: C29H44N4O3S
• Molecular Weight: 528.76 g/mol
• Exact Mass: 528.31
• IUPAC Name: 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cccs2)[C@@H](N)C[C@@H](C)C(=O)NCC(C)C)c1
• InChI: InChI=1S/C29H44N4O3S/c1-6-13-33(14-7-2)29(36)23-11-8-10-22(17-23)28(35)32-26(18-24-12-9-15-37-24)25(30)16-21(5)27(34)31-19-20(3)4/h8-12,15,17,20-21,25-26H,6-7,13-14,16,18-19,30H2,1-5H3,(H,31,34)(H,32,35)/t21-,25+,26+/m1/s1
• InChIKey: ZZXYCUGGQYLWOB-NYMACZPPSA-N
• XLogP: 4.48
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.76
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 58737936) is 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cccs2)[C@@H](N)C[C@@H](C)C(=O)NCC(C)C)c1.

What is the InChIKey of 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is ZZXYCUGGQYLWOB-NYMACZPPSA-N. The full InChI is InChI=1S/C29H44N4O3S/c1-6-13-33(14-7-2)29(36)23-11-8-10-22(17-23)28(35)32-26(18-24-12-9-15-37-24)25(30)16-21(5)27(34)31-19-20(3)4/h8-12,15,17,20-21,25-26H,6-7,13-14,16,18-19,30H2,1-5H3,(H,31,34)(H,32,35)/t21-,25+,26+/m1/s1.

What are the key properties of 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 528.76 g/mol, XLogP of 4.48, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58737936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).