tert-butyl (2S)-5-[[(2S)-3-hydroxy-1-[[2-[[2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate

C35H54N8O14 — CID 135285206

IUPACtert-butyl (2S)-5-[[(2S)-3-hydroxy-1-[[2-[[2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)OC(=O)NOCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C35H54N8O14/c1-34(2,3)56-31(51)23(42-32(52)54-21-22-10-8-7-9-11-22)12-13-25(45)41-24(20-44)30(50)40-19-29(49)39-18-28(48)38-17-27(47)37-16-26(46)36-14-15-55-43-33(53)57-35(4,5)6/h7-11,23-24,44H,12-21H2,1-6H3,(H,36,46)(H,37,47)(H,38,48)(H,39,49)(H,40,50)(H,41,45)(H,42,52)(H,43,53)/t23-,24-/m0/s1
InChIKeyDFNIZWPKTLFXOH-ZEQRLZLVSA-N
MW810.86 g/mol
LogP-2.08
Rot. Bonds22

About tert-butyl (2S)-5-[[(2S)-3-hydroxy-1-[[2-[[2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate

tert-butyl (2S)-5-[[(2S)-3-hydroxy-1-[[2-[[2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 135285206) has the molecular formula C35H54N8O14 and a molecular weight of 810.86 g/mol. Its IUPAC name is tert-butyl (2S)-5-[[(2S)-3-hydroxy-1-[[2-[[2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-5-[[(2S)-3-hydroxy-1-[[2-[[2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID135285206
Molecular FormulaC35H54N8O14
Molecular Weight810.86 g/mol
Exact Mass810.38
IUPAC Nametert-butyl (2S)-5-[[(2S)-3-hydroxy-1-[[2-[[2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)OC(=O)NOCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C35H54N8O14/c1-34(2,3)56-31(51)23(42-32(52)54-21-22-10-8-7-9-11-22)12-13-25(45)41-24(20-44)30(50)40-19-29(49)39-18-28(48)38-17-27(47)37-16-26(46)36-14-15-55-43-33(53)57-35(4,5)6/h7-11,23-24,44H,12-21H2,1-6H3,(H,36,46)(H,37,47)(H,38,48)(H,39,49)(H,40,50)(H,41,45)(H,42,52)(H,43,53)/t23-,24-/m0/s1
InChIKeyDFNIZWPKTLFXOH-ZEQRLZLVSA-N
XLogP-2.08
TPSA307.02 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.86
LogP ≤ 5-2.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-5-[[(2S)-3-hydroxy-1-[[2-[[2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 135285136
methyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 70560818
benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
CID 102113692
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
methyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 129175426
dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate
CID 99653741
dibenzyl 2-[[5-[[1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-4-[[2-[2-[2-[[4-[[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]pentanedioate
CID 155033844
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
benzyl (2S)-3-methyl-2-[[(2R)-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 178180177
ethyl (2S)-5-[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 59821487
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
tert-butyl (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 10942266

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-[[(2S)-3-hydroxy-1-[[2-[[2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of tert-butyl (2S)-5-[[(2S)-3-hydroxy-1-[[2-[[2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate (CID 135285206) is tert-butyl (2S)-5-[[(2S)-3-hydroxy-1-[[2-[[2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for tert-butyl (2S)-5-[[(2S)-3-hydroxy-1-[[2-[[2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for tert-butyl (2S)-5-[[(2S)-3-hydroxy-1-[[2-[[2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate is CC(C)(C)OC(=O)NOCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-5-[[(2S)-3-hydroxy-1-[[2-[[2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is DFNIZWPKTLFXOH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C35H54N8O14/c1-34(2,3)56-31(51)23(42-32(52)54-21-22-10-8-7-9-11-22)12-13-25(45)41-24(20-44)30(50)40-19-29(49)39-18-28(48)38-17-27(47)37-16-26(46)36-14-15-55-43-33(53)57-35(4,5)6/h7-11,23-24,44H,12-21H2,1-6H3,(H,36,46)(H,37,47)(H,38,48)(H,39,49)(H,40,50)(H,41,45)(H,42,52)(H,43,53)/t23-,24-/m0/s1.
What are the key properties of tert-butyl (2S)-5-[[(2S)-3-hydroxy-1-[[2-[[2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
tert-butyl (2S)-5-[[(2S)-3-hydroxy-1-[[2-[[2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 810.86 g/mol, XLogP of -2.08, 22 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-[[(2S)-3-hydroxy-1-[[2-[[2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 135285206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).