tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate

C33H49N3O5 — CID 163992812

IUPACtert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CCCNC(=O)C(CCc1ccccc1)CCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H49N3O5/c1-32(2,3)40-30(38)35-24-28(36-31(39)41-33(4,5)6)18-13-23-34-29(37)27(21-19-25-14-9-7-10-15-25)22-20-26-16-11-8-12-17-26/h7-12,14-17,27-28H,13,18-24H2,1-6H3,(H,34,37)(H,35,38)(H,36,39)
InChIKeyUCDDSFORHSDBNQ-UHFFFAOYSA-N
MW567.77 g/mol
LogP6.18
Rot. Bonds14

About tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate

tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate (PubChem CID 163992812) has the molecular formula C33H49N3O5 and a molecular weight of 567.77 g/mol. Its IUPAC name is tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate
PubChem CID163992812
Molecular FormulaC33H49N3O5
Molecular Weight567.77 g/mol
Exact Mass567.37
IUPAC Nametert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CCCNC(=O)C(CCc1ccccc1)CCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H49N3O5/c1-32(2,3)40-30(38)35-24-28(36-31(39)41-33(4,5)6)18-13-23-34-29(37)27(21-19-25-14-9-7-10-15-25)22-20-26-16-11-8-12-17-26/h7-12,14-17,27-28H,13,18-24H2,1-6H3,(H,34,37)(H,35,38)(H,36,39)
InChIKeyUCDDSFORHSDBNQ-UHFFFAOYSA-N
XLogP6.18
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.77
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butyl]amino]pentan-2-yl]carbamate
CID 130376681
tert-butyl N-[(2S)-1-(1,5-diphenylpentan-3-ylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 130376708
benzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate
CID 86624495
benzyl N-[(3S)-1-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate
CID 86625285
benzyl N-[(4S)-6-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 86624517
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
CID 102586940
tert-butyl N-(1,6-diphenylhexan-2-yl)carbamate
CID 57094161
tert-butyl N-[2-(4-phenylbutan-2-ylamino)butyl]carbamate
CID 107251008
tert-butyl N-[(2S)-4-methyl-1-[(2-phenylacetyl)amino]pentan-2-yl]carbamate
CID 110288491
tert-butyl N-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]propyl]carbamate
CID 130376707
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate (CID 163992812) is tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate is CC(C)(C)OC(=O)NCC(CCCNC(=O)C(CCc1ccccc1)CCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate?
The InChIKey is UCDDSFORHSDBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O5/c1-32(2,3)40-30(38)35-24-28(36-31(39)41-33(4,5)6)18-13-23-34-29(37)27(21-19-25-14-9-7-10-15-25)22-20-26-16-11-8-12-17-26/h7-12,14-17,27-28H,13,18-24H2,1-6H3,(H,34,37)(H,35,38)(H,36,39).
What are the key properties of tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate?
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate has a molecular weight of 567.77 g/mol, XLogP of 6.18, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 163992812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).