1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-5-methyl-6-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C28H41N5O3S — CID 58737913

About 1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-5-methyl-6-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-5-methyl-6-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 58737913) has the molecular formula C28H41N5O3S and a molecular weight of 527.74 g/mol. Its IUPAC name is 1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-5-methyl-6-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-5-methyl-6-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 58737913
• Molecular Formula: C28H41N5O3S
• Molecular Weight: 527.74 g/mol
• Exact Mass: 527.29
• IUPAC Name: 1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-5-methyl-6-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2nccs2)[C@@H](N)C[C@@H](C)C(=O)NCC2CC2)c1
• InChI: InChI=1S/C28H41N5O3S/c1-4-12-33(13-5-2)28(36)22-8-6-7-21(16-22)27(35)32-24(17-25-30-11-14-37-25)23(29)15-19(3)26(34)31-18-20-9-10-20/h6-8,11,14,16,19-20,23-24H,4-5,9-10,12-13,15,17-18,29H2,1-3H3,(H,31,34)(H,32,35)/t19-,23+,24+/m1/s1
• InChIKey: ZJQKTWYDBLECDX-YGOYIFOWSA-N
• XLogP: 3.63
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.74
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-5-methyl-6-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 58737913) is 1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-5-methyl-6-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-5-methyl-6-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2nccs2)[C@@H](N)C[C@@H](C)C(=O)NCC2CC2)c1.

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

The InChIKey is ZJQKTWYDBLECDX-YGOYIFOWSA-N. The full InChI is InChI=1S/C28H41N5O3S/c1-4-12-33(13-5-2)28(36)22-8-6-7-21(16-22)27(35)32-24(17-25-30-11-14-37-25)23(29)15-19(3)26(34)31-18-20-9-10-20/h6-8,11,14,16,19-20,23-24H,4-5,9-10,12-13,15,17-18,29H2,1-3H3,(H,31,34)(H,32,35)/t19-,23+,24+/m1/s1.

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

1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-5-methyl-6-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 527.74 g/mol, XLogP of 3.63, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-5-methyl-6-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58737913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).