2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-N-[(1S)-3-(4-hydroxyphenyl)-1-(2H-tetrazol-5-yl)propyl]-1,3-thiazole-4-carboxamide

C38H61N9O5S — CID 139356324

About 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-N-[(1S)-3-(4-hydroxyphenyl)-1-(2H-tetrazol-5-yl)propyl]-1,3-thiazole-4-carboxamide

2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-N-[(1S)-3-(4-hydroxyphenyl)-1-(2H-tetrazol-5-yl)propyl]-1,3-thiazole-4-carboxamide (PubChem CID 139356324) has the molecular formula C38H61N9O5S and a molecular weight of 756.03 g/mol. Its IUPAC name is 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-N-[(1S)-3-(4-hydroxyphenyl)-1-(2H-tetrazol-5-yl)propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-N-[(1S)-3-(4-hydroxyphenyl)-1-(2H-tetrazol-5-yl)propyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 139356324
• Molecular Formula: C38H61N9O5S
• Molecular Weight: 756.03 g/mol
• Exact Mass: 755.45
• IUPAC Name: 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-N-[(1S)-3-(4-hydroxyphenyl)-1-(2H-tetrazol-5-yl)propyl]-1,3-thiazole-4-carboxamide
• SMILES: CCCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]([C@@H](C)CC)N(C)C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](CCc2ccc(O)cc2)c2nn[nH]n2)cs1
• InChI: InChI=1S/C38H61N9O5S/c1-11-20-52-31(21-30(23(4)5)47(10)38(51)32(24(6)12-2)41-36(50)33(46(8)9)25(7)13-3)37-40-29(22-53-37)35(49)39-28(34-42-44-45-43-34)19-16-26-14-17-27(48)18-15-26/h14-15,17-18,22-25,28,30-33,48H,11-13,16,19-21H2,1-10H3,(H,39,49)(H,41,50)(H,42,43,44,45)/t24-,25-,28-,30+,31+,32-,33+/m0/s1
• InChIKey: MKBVUHIGSNGLCB-FRJGLULBSA-N
• XLogP: 5.31
• TPSA: 178.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.03
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-N-[(1S)-3-(4-hydroxyphenyl)-1-(2H-tetrazol-5-yl)propyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-N-[(1S)-3-(4-hydroxyphenyl)-1-(2H-tetrazol-5-yl)propyl]-1,3-thiazole-4-carboxamide (CID 139356324) is 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-N-[(1S)-3-(4-hydroxyphenyl)-1-(2H-tetrazol-5-yl)propyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-N-[(1S)-3-(4-hydroxyphenyl)-1-(2H-tetrazol-5-yl)propyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-N-[(1S)-3-(4-hydroxyphenyl)-1-(2H-tetrazol-5-yl)propyl]-1,3-thiazole-4-carboxamide is CCCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]([C@@H](C)CC)N(C)C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](CCc2ccc(O)cc2)c2nn[nH]n2)cs1.

What is the InChIKey of 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-N-[(1S)-3-(4-hydroxyphenyl)-1-(2H-tetrazol-5-yl)propyl]-1,3-thiazole-4-carboxamide?

The InChIKey is MKBVUHIGSNGLCB-FRJGLULBSA-N. The full InChI is InChI=1S/C38H61N9O5S/c1-11-20-52-31(21-30(23(4)5)47(10)38(51)32(24(6)12-2)41-36(50)33(46(8)9)25(7)13-3)37-40-29(22-53-37)35(49)39-28(34-42-44-45-43-34)19-16-26-14-17-27(48)18-15-26/h14-15,17-18,22-25,28,30-33,48H,11-13,16,19-21H2,1-10H3,(H,39,49)(H,41,50)(H,42,43,44,45)/t24-,25-,28-,30+,31+,32-,33+/m0/s1.

What are the key properties of 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-N-[(1S)-3-(4-hydroxyphenyl)-1-(2H-tetrazol-5-yl)propyl]-1,3-thiazole-4-carboxamide?

2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-N-[(1S)-3-(4-hydroxyphenyl)-1-(2H-tetrazol-5-yl)propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 756.03 g/mol, XLogP of 5.31, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-N-[(1S)-3-(4-hydroxyphenyl)-1-(2H-tetrazol-5-yl)propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 139356324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).