methyl (2S)-2-[[2-[(1R,3R)-1-hydroxy-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate

C35H53N5O7S — CID 70791708

About methyl (2S)-2-[[2-[(1R,3R)-1-hydroxy-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-[(1R,3R)-1-hydroxy-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate (PubChem CID 70791708) has the molecular formula C35H53N5O7S and a molecular weight of 687.90 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(1R,3R)-1-hydroxy-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[(1R,3R)-1-hydroxy-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate
• PubChem CID: 70791708
• Molecular Formula: C35H53N5O7S
• Molecular Weight: 687.90 g/mol
• Exact Mass: 687.37
• IUPAC Name: methyl (2S)-2-[[2-[(1R,3R)-1-hydroxy-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)cs1)C(C)C
• InChI: InChI=1S/C35H53N5O7S/c1-8-23(4)30(38-32(43)27-16-12-13-17-39(27)5)34(44)40(21-46-6)28(22(2)3)19-29(41)33-37-26(20-48-33)31(42)36-25(35(45)47-7)18-24-14-10-9-11-15-24/h9-11,14-15,20,22-23,25,27-30,41H,8,12-13,16-19,21H2,1-7H3,(H,36,42)(H,38,43)/t23-,25-,27+,28+,29+,30-/m0/s1
• InChIKey: DTQDITNJGHZVSS-RYSMATMHSA-N
• XLogP: 3.55
• TPSA: 150.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.90
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(1R,3R)-1-hydroxy-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[2-[(1R,3R)-1-hydroxy-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate (CID 70791708) is methyl (2S)-2-[[2-[(1R,3R)-1-hydroxy-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[2-[(1R,3R)-1-hydroxy-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[2-[(1R,3R)-1-hydroxy-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)cs1)C(C)C.

What is the InChIKey of methyl (2S)-2-[[2-[(1R,3R)-1-hydroxy-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate?

The InChIKey is DTQDITNJGHZVSS-RYSMATMHSA-N. The full InChI is InChI=1S/C35H53N5O7S/c1-8-23(4)30(38-32(43)27-16-12-13-17-39(27)5)34(44)40(21-46-6)28(22(2)3)19-29(41)33-37-26(20-48-33)31(42)36-25(35(45)47-7)18-24-14-10-9-11-15-24/h9-11,14-15,20,22-23,25,27-30,41H,8,12-13,16-19,21H2,1-7H3,(H,36,42)(H,38,43)/t23-,25-,27+,28+,29+,30-/m0/s1.

What are the key properties of methyl (2S)-2-[[2-[(1R,3R)-1-hydroxy-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[2-[(1R,3R)-1-hydroxy-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 687.90 g/mol, XLogP of 3.55, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[(1R,3R)-1-hydroxy-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 70791708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).