tert-butyl N-[(2S)-6-amino-1-[(2S)-2-[[1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate

C27H51N7O6 — CID 134825607

About tert-butyl N-[(2S)-6-amino-1-[(2S)-2-[[1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-6-amino-1-[(2S)-2-[[1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate (PubChem CID 134825607) has the molecular formula C27H51N7O6 and a molecular weight of 569.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-amino-1-[(2S)-2-[[1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-6-amino-1-[(2S)-2-[[1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
• PubChem CID: 134825607
• Molecular Formula: C27H51N7O6
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.39
• IUPAC Name: tert-butyl N-[(2S)-6-amino-1-[(2S)-2-[[1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
• SMILES: CNC(=O)[C@H](CCCCN)NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H51N7O6/c1-26(2,3)40-25(39)32-19(13-8-10-16-29)23(37)34-17-11-14-20(34)22(36)33-27(4,5)24(38)31-18(21(35)30-6)12-7-9-15-28/h18-20H,7-17,28-29H2,1-6H3,(H,30,35)(H,31,38)(H,32,39)(H,33,36)/t18-,19-,20-/m0/s1
• InChIKey: ITGLNWLMPZJGLI-UFYCRDLUSA-N
• XLogP: 0.25
• TPSA: 197.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-6-amino-1-[(2S)-2-[[1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-6-amino-1-[(2S)-2-[[1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate (CID 134825607) is tert-butyl N-[(2S)-6-amino-1-[(2S)-2-[[1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-6-amino-1-[(2S)-2-[[1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-6-amino-1-[(2S)-2-[[1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate is CNC(=O)[C@H](CCCCN)NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-6-amino-1-[(2S)-2-[[1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?

The InChIKey is ITGLNWLMPZJGLI-UFYCRDLUSA-N. The full InChI is InChI=1S/C27H51N7O6/c1-26(2,3)40-25(39)32-19(13-8-10-16-29)23(37)34-17-11-14-20(34)22(36)33-27(4,5)24(38)31-18(21(35)30-6)12-7-9-15-28/h18-20H,7-17,28-29H2,1-6H3,(H,30,35)(H,31,38)(H,32,39)(H,33,36)/t18-,19-,20-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-6-amino-1-[(2S)-2-[[1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?

tert-butyl N-[(2S)-6-amino-1-[(2S)-2-[[1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate has a molecular weight of 569.75 g/mol, XLogP of 0.25, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-6-amino-1-[(2S)-2-[[1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 134825607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).