tert-butyl N-[(2S)-1-amino-5-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxopentan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate

C27H52N6O8 — CID 87737239

About tert-butyl N-[(2S)-1-amino-5-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxopentan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate

tert-butyl N-[(2S)-1-amino-5-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxopentan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate (PubChem CID 87737239) has the molecular formula C27H52N6O8 and a molecular weight of 588.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-amino-5-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxopentan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-amino-5-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxopentan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
• PubChem CID: 87737239
• Molecular Formula: C27H52N6O8
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.38
• IUPAC Name: tert-butyl N-[(2S)-1-amino-5-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxopentan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC[C@H](N)C(=O)NCCC[C@@H](C(N)=O)N(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H52N6O8/c1-25(2,3)39-22(36)31-15-10-12-18(28)21(35)30-14-11-13-19(20(29)34)33(24(38)41-27(7,8)9)17-16-32-23(37)40-26(4,5)6/h18-19H,10-17,28H2,1-9H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,37)/t18-,19-/m0/s1
• InChIKey: JQVXPUXFNOQDGF-OALUTQOASA-N
• XLogP: 2.13
• TPSA: 204.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-amino-5-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxopentan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-amino-5-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxopentan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate (CID 87737239) is tert-butyl N-[(2S)-1-amino-5-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxopentan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-amino-5-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxopentan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-amino-5-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxopentan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCC[C@H](N)C(=O)NCCC[C@@H](C(N)=O)N(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-amino-5-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxopentan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?

The InChIKey is JQVXPUXFNOQDGF-OALUTQOASA-N. The full InChI is InChI=1S/C27H52N6O8/c1-25(2,3)39-22(36)31-15-10-12-18(28)21(35)30-14-11-13-19(20(29)34)33(24(38)41-27(7,8)9)17-16-32-23(37)40-26(4,5)6/h18-19H,10-17,28H2,1-9H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,37)/t18-,19-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-amino-5-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxopentan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?

tert-butyl N-[(2S)-1-amino-5-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxopentan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate has a molecular weight of 588.75 g/mol, XLogP of 2.13, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-amino-5-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxopentan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate is sourced from PubChem (CID 87737239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).