tert-butyl N-[4-[[(2S)-3-amino-2-[[(2S)-3-methyl-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pentadecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]amino]butyl]carbamate

C42H81N7O8 — CID 162400775

IUPACtert-butyl N-[4-[[(2S)-3-amino-2-[[(2S)-3-methyl-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pentadecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]amino]butyl]carbamate
SMILESCCCCCCCCCCCCCCC(=O)N[C@H](CCCNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)NCCCCNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C42H81N7O8/c1-10-11-12-13-14-15-16-17-18-19-20-21-26-34(50)47-32(25-24-29-46-40(55)57-42(7,8)9)37(52)49-35(31(2)3)38(53)48-33(30-43)36(51)44-27-22-23-28-45-39(54)56-41(4,5)6/h31-33,35H,10-30,43H2,1-9H3,(H,44,51)(H,45,54)(H,46,55)(H,47,50)(H,48,53)(H,49,52)/t32-,33+,35+/m1/s1
InChIKeyAQSFAWRZHOEKMD-QDHDVKAFSA-N
MW812.15 g/mol
LogP5.87
Rot. Bonds30

About tert-butyl N-[4-[[(2S)-3-amino-2-[[(2S)-3-methyl-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pentadecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]amino]butyl]carbamate

tert-butyl N-[4-[[(2S)-3-amino-2-[[(2S)-3-methyl-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pentadecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]amino]butyl]carbamate (PubChem CID 162400775) has the molecular formula C42H81N7O8 and a molecular weight of 812.15 g/mol. Its IUPAC name is tert-butyl N-[4-[[(2S)-3-amino-2-[[(2S)-3-methyl-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pentadecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(2S)-3-amino-2-[[(2S)-3-methyl-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pentadecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]amino]butyl]carbamate
PubChem CID162400775
Molecular FormulaC42H81N7O8
Molecular Weight812.15 g/mol
Exact Mass811.61
IUPAC Nametert-butyl N-[4-[[(2S)-3-amino-2-[[(2S)-3-methyl-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pentadecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]amino]butyl]carbamate
SMILESCCCCCCCCCCCCCCC(=O)N[C@H](CCCNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)NCCCCNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C42H81N7O8/c1-10-11-12-13-14-15-16-17-18-19-20-21-26-34(50)47-32(25-24-29-46-40(55)57-42(7,8)9)37(52)49-35(31(2)3)38(53)48-33(30-43)36(51)44-27-22-23-28-45-39(54)56-41(4,5)6/h31-33,35H,10-30,43H2,1-9H3,(H,44,51)(H,45,54)(H,46,55)(H,47,50)(H,48,53)(H,49,52)/t32-,33+,35+/m1/s1
InChIKeyAQSFAWRZHOEKMD-QDHDVKAFSA-N
XLogP5.87
TPSA219.08 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.15
LogP ≤ 55.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[[(2S)-3-amino-2-[[(2S)-3-methyl-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pentadecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]amino]butyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(2S)-3-amino-2-[[(2S)-3-methyl-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pentadecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(2S)-3-amino-2-[[(2S)-3-methyl-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pentadecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]amino]butyl]carbamate (CID 162400775) is tert-butyl N-[4-[[(2S)-3-amino-2-[[(2S)-3-methyl-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pentadecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(2S)-3-amino-2-[[(2S)-3-methyl-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pentadecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(2S)-3-amino-2-[[(2S)-3-methyl-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pentadecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]amino]butyl]carbamate is CCCCCCCCCCCCCCC(=O)N[C@H](CCCNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)NCCCCNC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[4-[[(2S)-3-amino-2-[[(2S)-3-methyl-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pentadecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]amino]butyl]carbamate?
The InChIKey is AQSFAWRZHOEKMD-QDHDVKAFSA-N. The full InChI is InChI=1S/C42H81N7O8/c1-10-11-12-13-14-15-16-17-18-19-20-21-26-34(50)47-32(25-24-29-46-40(55)57-42(7,8)9)37(52)49-35(31(2)3)38(53)48-33(30-43)36(51)44-27-22-23-28-45-39(54)56-41(4,5)6/h31-33,35H,10-30,43H2,1-9H3,(H,44,51)(H,45,54)(H,46,55)(H,47,50)(H,48,53)(H,49,52)/t32-,33+,35+/m1/s1.
What are the key properties of tert-butyl N-[4-[[(2S)-3-amino-2-[[(2S)-3-methyl-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pentadecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]amino]butyl]carbamate?
tert-butyl N-[4-[[(2S)-3-amino-2-[[(2S)-3-methyl-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pentadecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]amino]butyl]carbamate has a molecular weight of 812.15 g/mol, XLogP of 5.87, 30 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(2S)-3-amino-2-[[(2S)-3-methyl-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pentadecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]amino]butyl]carbamate is sourced from PubChem (CID 162400775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).