methyl (2S)-2-[[(2S)-2-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate

C38H58N6O7S — CID 70791688

About methyl (2S)-2-[[(2S)-2-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate (PubChem CID 70791688) has the molecular formula C38H58N6O7S and a molecular weight of 742.98 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate
• PubChem CID: 70791688
• Molecular Formula: C38H58N6O7S
• Molecular Weight: 742.98 g/mol
• Exact Mass: 742.41
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC)c1nc(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)cs1)C(C)C
• InChI: InChI=1S/C38H58N6O7S/c1-10-24(4)32(42-35(47)29-18-14-15-19-43(29)6)37(48)44(7)30(23(2)3)21-31(50-8)36-41-28(22-52-36)34(46)39-25(5)33(45)40-27(38(49)51-9)20-26-16-12-11-13-17-26/h11-13,16-17,22-25,27,29-32H,10,14-15,18-21H2,1-9H3,(H,39,46)(H,40,45)(H,42,47)/t24-,25-,27-,29+,30+,31+,32-/m0/s1
• InChIKey: KXQXDYOBIBWEHB-OVLGIEQRSA-N
• XLogP: 3.74
• TPSA: 159.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.98
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate (CID 70791688) is methyl (2S)-2-[[(2S)-2-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate.

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

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

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

The InChIKey is KXQXDYOBIBWEHB-OVLGIEQRSA-N. The full InChI is InChI=1S/C38H58N6O7S/c1-10-24(4)32(42-35(47)29-18-14-15-19-43(29)6)37(48)44(7)30(23(2)3)21-31(50-8)36-41-28(22-52-36)34(46)39-25(5)33(45)40-27(38(49)51-9)20-26-16-12-11-13-17-26/h11-13,16-17,22-25,27,29-32H,10,14-15,18-21H2,1-9H3,(H,39,46)(H,40,45)(H,42,47)/t24-,25-,27-,29+,30+,31+,32-/m0/s1.

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

methyl (2S)-2-[[(2S)-2-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate has a molecular weight of 742.98 g/mol, XLogP of 3.74, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 70791688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).