7-O-tert-butyl 1-O-ethyl (2R,5S)-5-[[(2S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanedioate

C50H62N4O9S — CID 158821783

IUPAC7-O-tert-butyl 1-O-ethyl (2R,5S)-5-[[(2S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanedioate
SMILESCCOC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](CNC(=O)[C@@H](N)Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C50H62N4O9S/c1-8-61-46(59)35(33-64-50(36-23-15-10-16-24-36,37-25-17-11-18-26-37)38-27-19-12-20-28-38)30-42(55)40(31-43(56)62-48(2,3)4)53-45(58)41(54-47(60)63-49(5,6)7)32-52-44(57)39(51)29-34-21-13-9-14-22-34/h9-28,35,39-41H,8,29-33,51H2,1-7H3,(H,52,57)(H,53,58)(H,54,60)/t35-,39-,40-,41-/m0/s1
InChIKeyKEHQZJIYSWTEIX-MBUQBDBISA-N
MW895.13 g/mol
LogP6.65
Rot. Bonds21

About 7-O-tert-butyl 1-O-ethyl (2R,5S)-5-[[(2S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanedioate

7-O-tert-butyl 1-O-ethyl (2R,5S)-5-[[(2S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanedioate (PubChem CID 158821783) has the molecular formula C50H62N4O9S and a molecular weight of 895.13 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-ethyl (2R,5S)-5-[[(2S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanedioate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-ethyl (2R,5S)-5-[[(2S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanedioate
PubChem CID158821783
Molecular FormulaC50H62N4O9S
Molecular Weight895.13 g/mol
Exact Mass894.42
IUPAC Name7-O-tert-butyl 1-O-ethyl (2R,5S)-5-[[(2S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanedioate
SMILESCCOC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](CNC(=O)[C@@H](N)Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C50H62N4O9S/c1-8-61-46(59)35(33-64-50(36-23-15-10-16-24-36,37-25-17-11-18-26-37)38-27-19-12-20-28-38)30-42(55)40(31-43(56)62-48(2,3)4)53-45(58)41(54-47(60)63-49(5,6)7)32-52-44(57)39(51)29-34-21-13-9-14-22-34/h9-28,35,39-41H,8,29-33,51H2,1-7H3,(H,52,57)(H,53,58)(H,54,60)/t35-,39-,40-,41-/m0/s1
InChIKeyKEHQZJIYSWTEIX-MBUQBDBISA-N
XLogP6.65
TPSA192.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.13
LogP ≤ 56.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 7-O-tert-butyl 1-O-ethyl (2R,5S)-5-[[(2S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanedioate with MolForge

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Related Compounds

7-O-tert-butyl 1-O-ethyl (2R,5S)-5-amino-4-oxo-2-(tritylsulfanylmethyl)heptanedioate
CID 158821781
tert-butyl (3S,6S,10S)-10-amino-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate
CID 160820565
(2R,5S)-5-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-(tritylsulfanylmethyl)heptanoic acid
CID 163458890
ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
CID 99658210
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
4-O-tert-butyl 1-O-methyl (2S)-2-[[(2R,5S)-5-amino-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-2-(tritylsulfanylmethyl)octanoyl]amino]butanedioate
CID 58468545
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-phenylbutanoate
CID 101174763
ethyl 4,4-dimethyl-3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]pentanoate
CID 546327
2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 21148026
1-O-benzyl 4-O-tert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]butanedioate
CID 10602181
tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxododecanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate
CID 158700272
diethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate
CID 175449754

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-ethyl (2R,5S)-5-[[(2S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanedioate?
The IUPAC name of 7-O-tert-butyl 1-O-ethyl (2R,5S)-5-[[(2S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanedioate (CID 158821783) is 7-O-tert-butyl 1-O-ethyl (2R,5S)-5-[[(2S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanedioate.
What is the SMILES notation for 7-O-tert-butyl 1-O-ethyl (2R,5S)-5-[[(2S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanedioate?
The canonical SMILES for 7-O-tert-butyl 1-O-ethyl (2R,5S)-5-[[(2S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanedioate is CCOC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](CNC(=O)[C@@H](N)Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 1-O-ethyl (2R,5S)-5-[[(2S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanedioate?
The InChIKey is KEHQZJIYSWTEIX-MBUQBDBISA-N. The full InChI is InChI=1S/C50H62N4O9S/c1-8-61-46(59)35(33-64-50(36-23-15-10-16-24-36,37-25-17-11-18-26-37)38-27-19-12-20-28-38)30-42(55)40(31-43(56)62-48(2,3)4)53-45(58)41(54-47(60)63-49(5,6)7)32-52-44(57)39(51)29-34-21-13-9-14-22-34/h9-28,35,39-41H,8,29-33,51H2,1-7H3,(H,52,57)(H,53,58)(H,54,60)/t35-,39-,40-,41-/m0/s1.
What are the key properties of 7-O-tert-butyl 1-O-ethyl (2R,5S)-5-[[(2S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanedioate?
7-O-tert-butyl 1-O-ethyl (2R,5S)-5-[[(2S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanedioate has a molecular weight of 895.13 g/mol, XLogP of 6.65, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-ethyl (2R,5S)-5-[[(2S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanedioate is sourced from PubChem (CID 158821783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).