(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-hydroxyphenyl)-2-methylpentanoic acid;hydrochloride

C37H59ClN6O8S — CID 165175467

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-hydroxyphenyl)-2-methylpentanoic acid;hydrochloride

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-hydroxyphenyl)-2-methylpentanoic acid;hydrochloride (PubChem CID 165175467) has the molecular formula C37H59ClN6O8S and a molecular weight of 783.43 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-hydroxyphenyl)-2-methylpentanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-hydroxyphenyl)-2-methylpentanoic acid;hydrochloride
• PubChem CID: 165175467
• Molecular Formula: C37H59ClN6O8S
• Molecular Weight: 783.43 g/mol
• Exact Mass: 782.38
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-hydroxyphenyl)-2-methylpentanoic acid;hydrochloride
• SMILES: CC[C@H](C)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(N)c2)C[C@H](C)C(=O)O)cs1)C(C)C.Cl
• InChI: InChI=1S/C37H58N6O8S.ClH/c1-12-21(4)31(41-36(50)37(7,8)42(9)10)34(47)43(11)28(20(2)3)18-30(51-23(6)44)33-40-27(19-52-33)32(46)39-25(15-22(5)35(48)49)16-24-13-14-29(45)26(38)17-24;/h13-14,17,19-22,25,28,30-31,45H,12,15-16,18,38H2,1-11H3,(H,39,46)(H,41,50)(H,48,49);1H/t21-,22-,25+,28+,30+,31-;/m0./s1
• InChIKey: DWRBFCZXLZAVSR-AZFQNTMGSA-N
• XLogP: 4.65
• TPSA: 204.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.43
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-hydroxyphenyl)-2-methylpentanoic acid;hydrochloride?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-hydroxyphenyl)-2-methylpentanoic acid;hydrochloride (CID 165175467) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-hydroxyphenyl)-2-methylpentanoic acid;hydrochloride.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-hydroxyphenyl)-2-methylpentanoic acid;hydrochloride?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-hydroxyphenyl)-2-methylpentanoic acid;hydrochloride is CC[C@H](C)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(N)c2)C[C@H](C)C(=O)O)cs1)C(C)C.Cl.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-hydroxyphenyl)-2-methylpentanoic acid;hydrochloride?

The InChIKey is DWRBFCZXLZAVSR-AZFQNTMGSA-N. The full InChI is InChI=1S/C37H58N6O8S.ClH/c1-12-21(4)31(41-36(50)37(7,8)42(9)10)34(47)43(11)28(20(2)3)18-30(51-23(6)44)33-40-27(19-52-33)32(46)39-25(15-22(5)35(48)49)16-24-13-14-29(45)26(38)17-24;/h13-14,17,19-22,25,28,30-31,45H,12,15-16,18,38H2,1-11H3,(H,39,46)(H,41,50)(H,48,49);1H/t21-,22-,25+,28+,30+,31-;/m0./s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-hydroxyphenyl)-2-methylpentanoic acid;hydrochloride?

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-hydroxyphenyl)-2-methylpentanoic acid;hydrochloride has a molecular weight of 783.43 g/mol, XLogP of 4.65, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-hydroxyphenyl)-2-methylpentanoic acid;hydrochloride is sourced from PubChem (CID 165175467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).