tert-butyl N-[(2S)-1-[[3-[[(2S)-1-[[(2S)-4-amino-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C30H49N5O6S — CID 102304107

About tert-butyl N-[(2S)-1-[[3-[[(2S)-1-[[(2S)-4-amino-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[3-[[(2S)-1-[[(2S)-4-amino-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 102304107) has the molecular formula C30H49N5O6S and a molecular weight of 607.82 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[3-[[(2S)-1-[[(2S)-4-amino-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[3-[[(2S)-1-[[(2S)-4-amino-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 102304107
• Molecular Formula: C30H49N5O6S
• Molecular Weight: 607.82 g/mol
• Exact Mass: 607.34
• IUPAC Name: tert-butyl N-[(2S)-1-[[3-[[(2S)-1-[[(2S)-4-amino-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(S)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)CN
• InChI: InChI=1S/C30H49N5O6S/c1-18(2)13-22(35-29(40)41-30(5,6)7)26(37)32-17-25(42)28(39)34-23(14-19(3)4)27(38)33-21(24(36)16-31)15-20-11-9-8-10-12-20/h8-12,18-19,21-23,25,42H,13-17,31H2,1-7H3,(H,32,37)(H,33,38)(H,34,39)(H,35,40)/t21-,22-,23-,25?/m0/s1
• InChIKey: BIVRKVLGDPISTO-VMJHHUBKSA-N
• XLogP: 2.13
• TPSA: 168.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.82
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[3-[[(2S)-1-[[(2S)-4-amino-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[3-[[(2S)-1-[[(2S)-4-amino-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 102304107) is tert-butyl N-[(2S)-1-[[3-[[(2S)-1-[[(2S)-4-amino-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[3-[[(2S)-1-[[(2S)-4-amino-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[3-[[(2S)-1-[[(2S)-4-amino-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(S)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)CN.

What is the InChIKey of tert-butyl N-[(2S)-1-[[3-[[(2S)-1-[[(2S)-4-amino-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is BIVRKVLGDPISTO-VMJHHUBKSA-N. The full InChI is InChI=1S/C30H49N5O6S/c1-18(2)13-22(35-29(40)41-30(5,6)7)26(37)32-17-25(42)28(39)34-23(14-19(3)4)27(38)33-21(24(36)16-31)15-20-11-9-8-10-12-20/h8-12,18-19,21-23,25,42H,13-17,31H2,1-7H3,(H,32,37)(H,33,38)(H,34,39)(H,35,40)/t21-,22-,23-,25?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[3-[[(2S)-1-[[(2S)-4-amino-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[3-[[(2S)-1-[[(2S)-4-amino-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 607.82 g/mol, XLogP of 2.13, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[3-[[(2S)-1-[[(2S)-4-amino-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 102304107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).