tert-butyl N-[(2S,3R)-2-benzyl-3-hydroxy-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-phenyl-1-[5-[6-[6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]propan-2-yl]amino]pentan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl]carbamate

C70H102N8O11 — CID 20736402

IUPACtert-butyl N-[(2S,3R)-2-benzyl-3-hydroxy-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-phenyl-1-[5-[6-[6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]propan-2-yl]amino]pentan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@@](Cc1ccccc1)(NC(=O)OC(C)(C)C)[C@H](O)CCCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C70H102N8O11/c1-53(2)49-58(77-66(85)70(51-56-35-18-8-19-36-56,78-68(87)89-69(3,4)5)60(79)40-30-39-54-31-14-6-15-32-54)65(84)76-59(50-55-33-16-7-17-34-55)64(83)74-47-29-13-28-46-73-63(82)42-23-11-26-44-71-61(80)41-22-10-25-45-72-62(81)43-24-12-27-48-75-67(86)88-52-57-37-20-9-21-38-57/h6-9,14-21,31-38,53,58-60,79H,10-13,22-30,39-52H2,1-5H3,(H,71,80)(H,72,81)(H,73,82)(H,74,83)(H,75,86)(H,76,84)(H,77,85)(H,78,87)/t58-,59?,60+,70-/m0/s1
InChIKeyRRYCQGLXEFCFAX-YYJPNYEASA-N
MW1231.63 g/mol
LogP9.38
Rot. Bonds43

About tert-butyl N-[(2S,3R)-2-benzyl-3-hydroxy-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-phenyl-1-[5-[6-[6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]propan-2-yl]amino]pentan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3R)-2-benzyl-3-hydroxy-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-phenyl-1-[5-[6-[6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]propan-2-yl]amino]pentan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl]carbamate (PubChem CID 20736402) has the molecular formula C70H102N8O11 and a molecular weight of 1231.63 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-2-benzyl-3-hydroxy-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-phenyl-1-[5-[6-[6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]propan-2-yl]amino]pentan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-2-benzyl-3-hydroxy-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-phenyl-1-[5-[6-[6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]propan-2-yl]amino]pentan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl]carbamate
PubChem CID20736402
Molecular FormulaC70H102N8O11
Molecular Weight1231.63 g/mol
Exact Mass1230.77
IUPAC Nametert-butyl N-[(2S,3R)-2-benzyl-3-hydroxy-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-phenyl-1-[5-[6-[6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]propan-2-yl]amino]pentan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@@](Cc1ccccc1)(NC(=O)OC(C)(C)C)[C@H](O)CCCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C70H102N8O11/c1-53(2)49-58(77-66(85)70(51-56-35-18-8-19-36-56,78-68(87)89-69(3,4)5)60(79)40-30-39-54-31-14-6-15-32-54)65(84)76-59(50-55-33-16-7-17-34-55)64(83)74-47-29-13-28-46-73-63(82)42-23-11-26-44-71-61(80)41-22-10-25-45-72-62(81)43-24-12-27-48-75-67(86)88-52-57-37-20-9-21-38-57/h6-9,14-21,31-38,53,58-60,79H,10-13,22-30,39-52H2,1-5H3,(H,71,80)(H,72,81)(H,73,82)(H,74,83)(H,75,86)(H,76,84)(H,77,85)(H,78,87)/t58-,59?,60+,70-/m0/s1
InChIKeyRRYCQGLXEFCFAX-YYJPNYEASA-N
XLogP9.38
TPSA271.49 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds43
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001231.63
LogP ≤ 59.38
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S,3R)-2-benzyl-3-hydroxy-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-phenyl-1-[5-[6-[6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]propan-2-yl]amino]pentan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-benzyl-3-hydroxy-1-oxo-6-phenylhexan-2-yl]carbamate
CID 91223577
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 11764995
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10416675
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate
CID 169158828
benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292
3-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-3-oxopropanoic acid
CID 10533746
benzyl (2R)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 124647044
benzyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 125276559
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 24777678
benzyl N-[(4S)-5-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 40592853
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
methyl (2S)-2-[[(4R,5S)-4-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)octanoyl]amino]-4-methylpentanoate
CID 11628191

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-2-benzyl-3-hydroxy-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-phenyl-1-[5-[6-[6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]propan-2-yl]amino]pentan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-2-benzyl-3-hydroxy-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-phenyl-1-[5-[6-[6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]propan-2-yl]amino]pentan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl]carbamate (CID 20736402) is tert-butyl N-[(2S,3R)-2-benzyl-3-hydroxy-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-phenyl-1-[5-[6-[6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]propan-2-yl]amino]pentan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-2-benzyl-3-hydroxy-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-phenyl-1-[5-[6-[6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]propan-2-yl]amino]pentan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-2-benzyl-3-hydroxy-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-phenyl-1-[5-[6-[6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]propan-2-yl]amino]pentan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@@](Cc1ccccc1)(NC(=O)OC(C)(C)C)[C@H](O)CCCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S,3R)-2-benzyl-3-hydroxy-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-phenyl-1-[5-[6-[6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]propan-2-yl]amino]pentan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl]carbamate?
The InChIKey is RRYCQGLXEFCFAX-YYJPNYEASA-N. The full InChI is InChI=1S/C70H102N8O11/c1-53(2)49-58(77-66(85)70(51-56-35-18-8-19-36-56,78-68(87)89-69(3,4)5)60(79)40-30-39-54-31-14-6-15-32-54)65(84)76-59(50-55-33-16-7-17-34-55)64(83)74-47-29-13-28-46-73-63(82)42-23-11-26-44-71-61(80)41-22-10-25-45-72-62(81)43-24-12-27-48-75-67(86)88-52-57-37-20-9-21-38-57/h6-9,14-21,31-38,53,58-60,79H,10-13,22-30,39-52H2,1-5H3,(H,71,80)(H,72,81)(H,73,82)(H,74,83)(H,75,86)(H,76,84)(H,77,85)(H,78,87)/t58-,59?,60+,70-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-2-benzyl-3-hydroxy-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-phenyl-1-[5-[6-[6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]propan-2-yl]amino]pentan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-2-benzyl-3-hydroxy-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-phenyl-1-[5-[6-[6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]propan-2-yl]amino]pentan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl]carbamate has a molecular weight of 1231.63 g/mol, XLogP of 9.38, 43 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-2-benzyl-3-hydroxy-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-phenyl-1-[5-[6-[6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]propan-2-yl]amino]pentan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 20736402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).