methyl N-[(2S,3S)-1-[[(2S,3S)-4-[amino-[[4-(1,3-thiazol-5-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C28H37N5O4S — CID 66578001

About methyl N-[(2S,3S)-1-[[(2S,3S)-4-[amino-[[4-(1,3-thiazol-5-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(2S,3S)-1-[[(2S,3S)-4-[amino-[[4-(1,3-thiazol-5-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 66578001) has the molecular formula C28H37N5O4S and a molecular weight of 539.70 g/mol. Its IUPAC name is methyl N-[(2S,3S)-1-[[(2S,3S)-4-[amino-[[4-(1,3-thiazol-5-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3S)-1-[[(2S,3S)-4-[amino-[[4-(1,3-thiazol-5-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 66578001
• Molecular Formula: C28H37N5O4S
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.26
• IUPAC Name: methyl N-[(2S,3S)-1-[[(2S,3S)-4-[amino-[[4-(1,3-thiazol-5-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(N)Cc1ccc(-c2cncs2)cc1
• InChI: InChI=1S/C28H37N5O4S/c1-4-19(2)26(32-28(36)37-3)27(35)31-23(14-20-8-6-5-7-9-20)24(34)17-33(29)16-21-10-12-22(13-11-21)25-15-30-18-38-25/h5-13,15,18-19,23-24,26,34H,4,14,16-17,29H2,1-3H3,(H,31,35)(H,32,36)/t19-,23-,24-,26-/m0/s1
• InChIKey: JHLSCBLOCNOBHP-ZWDKEWGLSA-N
• XLogP: 3.34
• TPSA: 129.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-1-[[(2S,3S)-4-[amino-[[4-(1,3-thiazol-5-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3S)-1-[[(2S,3S)-4-[amino-[[4-(1,3-thiazol-5-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 66578001) is methyl N-[(2S,3S)-1-[[(2S,3S)-4-[amino-[[4-(1,3-thiazol-5-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3S)-1-[[(2S,3S)-4-[amino-[[4-(1,3-thiazol-5-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3S)-1-[[(2S,3S)-4-[amino-[[4-(1,3-thiazol-5-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(N)Cc1ccc(-c2cncs2)cc1.

What is the InChIKey of methyl N-[(2S,3S)-1-[[(2S,3S)-4-[amino-[[4-(1,3-thiazol-5-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is JHLSCBLOCNOBHP-ZWDKEWGLSA-N. The full InChI is InChI=1S/C28H37N5O4S/c1-4-19(2)26(32-28(36)37-3)27(35)31-23(14-20-8-6-5-7-9-20)24(34)17-33(29)16-21-10-12-22(13-11-21)25-15-30-18-38-25/h5-13,15,18-19,23-24,26,34H,4,14,16-17,29H2,1-3H3,(H,31,35)(H,32,36)/t19-,23-,24-,26-/m0/s1.

What are the key properties of methyl N-[(2S,3S)-1-[[(2S,3S)-4-[amino-[[4-(1,3-thiazol-5-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[(2S,3S)-1-[[(2S,3S)-4-[amino-[[4-(1,3-thiazol-5-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 539.70 g/mol, XLogP of 3.34, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3S)-1-[[(2S,3S)-4-[amino-[[4-(1,3-thiazol-5-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 66578001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).