1,3-thiazol-5-ylmethyl N-[(2S,3S)-4-[[furan-3-yl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C34H45N7O6S2 — CID 57308563

About 1,3-thiazol-5-ylmethyl N-[(2S,3S)-4-[[furan-3-yl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2S,3S)-4-[[furan-3-yl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 57308563) has the molecular formula C34H45N7O6S2 and a molecular weight of 711.91 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3S)-4-[[furan-3-yl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,3S)-4-[[furan-3-yl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 57308563
• Molecular Formula: C34H45N7O6S2
• Molecular Weight: 711.91 g/mol
• Exact Mass: 711.29
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3S)-4-[[furan-3-yl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)NC(NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)c2ccoc2)C(C)C)cs1
• InChI: InChI=1S/C34H45N7O6S2/c1-21(2)29(39-33(44)41(5)16-25-19-48-32(37-25)22(3)4)31(43)40-30(24-11-12-46-17-24)36-15-28(42)27(13-23-9-7-6-8-10-23)38-34(45)47-18-26-14-35-20-49-26/h6-12,14,17,19-22,27-30,36,42H,13,15-16,18H2,1-5H3,(H,38,45)(H,39,44)(H,40,43)/t27-,28-,29-,30?/m0/s1
• InChIKey: NGERCBJOHMETOY-UNVCSADESA-N
• XLogP: 4.79
• TPSA: 170.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.91
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 1,3-thiazol-5-ylmethyl N-[(2S,3S)-4-[[furan-3-yl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3S)-4-[[furan-3-yl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 57308563) is 1,3-thiazol-5-ylmethyl N-[(2S,3S)-4-[[furan-3-yl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,3S)-4-[[furan-3-yl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3S)-4-[[furan-3-yl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)NC(NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)c2ccoc2)C(C)C)cs1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,3S)-4-[[furan-3-yl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is NGERCBJOHMETOY-UNVCSADESA-N. The full InChI is InChI=1S/C34H45N7O6S2/c1-21(2)29(39-33(44)41(5)16-25-19-48-32(37-25)22(3)4)31(43)40-30(24-11-12-46-17-24)36-15-28(42)27(13-23-9-7-6-8-10-23)38-34(45)47-18-26-14-35-20-49-26/h6-12,14,17,19-22,27-30,36,42H,13,15-16,18H2,1-5H3,(H,38,45)(H,39,44)(H,40,43)/t27-,28-,29-,30?/m0/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,3S)-4-[[furan-3-yl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[(2S,3S)-4-[[furan-3-yl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 711.91 g/mol, XLogP of 4.79, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2S,3S)-4-[[furan-3-yl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57308563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).