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

C27H52N6O8 — CID 140524858

IUPACtert-butyl N-[(2S)-5-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxopentan-2-yl]-N-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@H](N)C(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCN)C(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C27H52N6O8/c1-25(2,3)39-22(36)31-15-11-12-18(29)21(35)33(24(38)41-27(7,8)9)19(13-10-14-28)20(34)30-16-17-32-23(37)40-26(4,5)6/h18-19H,10-17,28-29H2,1-9H3,(H,30,34)(H,31,36)(H,32,37)/t18-,19-/m0/s1
InChIKeyHLNSVLHKTSDERS-OALUTQOASA-N
MW588.75 g/mol
LogP2.13
Rot. Bonds13

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

tert-butyl N-[(2S)-5-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxopentan-2-yl]-N-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate (PubChem CID 140524858) has the molecular formula C27H52N6O8 and a molecular weight of 588.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxopentan-2-yl]-N-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxopentan-2-yl]-N-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
PubChem CID140524858
Molecular FormulaC27H52N6O8
Molecular Weight588.75 g/mol
Exact Mass588.38
IUPAC Nametert-butyl N-[(2S)-5-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxopentan-2-yl]-N-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@H](N)C(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCN)C(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C27H52N6O8/c1-25(2,3)39-22(36)31-15-11-12-18(29)21(35)33(24(38)41-27(7,8)9)19(13-10-14-28)20(34)30-16-17-32-23(37)40-26(4,5)6/h18-19H,10-17,28-29H2,1-9H3,(H,30,34)(H,31,36)(H,32,37)/t18-,19-/m0/s1
InChIKeyHLNSVLHKTSDERS-OALUTQOASA-N
XLogP2.13
TPSA204.41 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.75
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxopentan-2-yl]-N-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxopentan-2-yl]-N-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate (CID 140524858) is tert-butyl N-[(2S)-5-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxopentan-2-yl]-N-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxopentan-2-yl]-N-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxopentan-2-yl]-N-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate is CC(C)(C)OC(=O)NCCC[C@H](N)C(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCN)C(=O)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-5-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxopentan-2-yl]-N-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate?
The InChIKey is HLNSVLHKTSDERS-OALUTQOASA-N. The full InChI is InChI=1S/C27H52N6O8/c1-25(2,3)39-22(36)31-15-11-12-18(29)21(35)33(24(38)41-27(7,8)9)19(13-10-14-28)20(34)30-16-17-32-23(37)40-26(4,5)6/h18-19H,10-17,28-29H2,1-9H3,(H,30,34)(H,31,36)(H,32,37)/t18-,19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxopentan-2-yl]-N-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate?
tert-butyl N-[(2S)-5-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxopentan-2-yl]-N-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate has a molecular weight of 588.75 g/mol, XLogP of 2.13, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxopentan-2-yl]-N-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate is sourced from PubChem (CID 140524858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).