tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C30H41BrN4O5 — CID 11534588

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 11534588) has the molecular formula C30H41BrN4O5 and a molecular weight of 617.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 11534588
• Molecular Formula: C30H41BrN4O5
• Molecular Weight: 617.59 g/mol
• Exact Mass: 616.23
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc1cccc(Br)c1
• InChI: InChI=1S/C30H41BrN4O5/c1-19(2)15-24(27(37)33-20(3)26(36)32-18-22-13-10-14-23(31)16-22)34-28(38)25(17-21-11-8-7-9-12-21)35-29(39)40-30(4,5)6/h7-14,16,19-20,24-25H,15,17-18H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)(H,35,39)/t20-,24-,25-/m0/s1
• InChIKey: IMIIAKWCVFEJHF-OPXMRZJTSA-N
• XLogP: 4.24
• TPSA: 125.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.59
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 11534588) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc1cccc(Br)c1.

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

The InChIKey is IMIIAKWCVFEJHF-OPXMRZJTSA-N. The full InChI is InChI=1S/C30H41BrN4O5/c1-19(2)15-24(27(37)33-20(3)26(36)32-18-22-13-10-14-23(31)16-22)34-28(38)25(17-21-11-8-7-9-12-21)35-29(39)40-30(4,5)6/h7-14,16,19-20,24-25H,15,17-18H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)(H,35,39)/t20-,24-,25-/m0/s1.

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

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 617.59 g/mol, XLogP of 4.24, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 11534588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).