methyl (2S)-5-[[(2R)-3-[[(2R)-2-[[(4S)-5-methoxy-4-[(2-nitrophenyl)methylamino]-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-[(2-nitrophenyl)methylamino]-5-oxopentanoate

C38H50N8O16S2 — CID 11981282

IUPACmethyl (2S)-5-[[(2R)-3-[[(2R)-2-[[(4S)-5-methoxy-4-[(2-nitrophenyl)methylamino]-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-[(2-nitrophenyl)methylamino]-5-oxopentanoate
SMILESCOC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H](NCc1ccccc1[N+](=O)[O-])C(=O)OC)C(=O)NCC(=O)OC)NC(=O)CC[C@H](NCc1ccccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C38H50N8O16S2/c1-59-33(49)19-41-35(51)27(43-31(47)15-13-25(37(53)61-3)39-17-23-9-5-7-11-29(23)45(55)56)21-63-64-22-28(36(52)42-20-34(50)60-2)44-32(48)16-14-26(38(54)62-4)40-18-24-10-6-8-12-30(24)46(57)58/h5-12,25-28,39-40H,13-22H2,1-4H3,(H,41,51)(H,42,52)(H,43,47)(H,44,48)/t25-,26-,27-,28-/m0/s1
InChIKeyJBRIHUXLJFTKJB-LJWNLINESA-N
MW938.99 g/mol
LogP-0.04
Rot. Bonds29

About methyl (2S)-5-[[(2R)-3-[[(2R)-2-[[(4S)-5-methoxy-4-[(2-nitrophenyl)methylamino]-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-[(2-nitrophenyl)methylamino]-5-oxopentanoate

methyl (2S)-5-[[(2R)-3-[[(2R)-2-[[(4S)-5-methoxy-4-[(2-nitrophenyl)methylamino]-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-[(2-nitrophenyl)methylamino]-5-oxopentanoate (PubChem CID 11981282) has the molecular formula C38H50N8O16S2 and a molecular weight of 938.99 g/mol. Its IUPAC name is methyl (2S)-5-[[(2R)-3-[[(2R)-2-[[(4S)-5-methoxy-4-[(2-nitrophenyl)methylamino]-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-[(2-nitrophenyl)methylamino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-[[(2R)-3-[[(2R)-2-[[(4S)-5-methoxy-4-[(2-nitrophenyl)methylamino]-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-[(2-nitrophenyl)methylamino]-5-oxopentanoate
PubChem CID11981282
Molecular FormulaC38H50N8O16S2
Molecular Weight938.99 g/mol
Exact Mass938.28
IUPAC Namemethyl (2S)-5-[[(2R)-3-[[(2R)-2-[[(4S)-5-methoxy-4-[(2-nitrophenyl)methylamino]-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-[(2-nitrophenyl)methylamino]-5-oxopentanoate
SMILESCOC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H](NCc1ccccc1[N+](=O)[O-])C(=O)OC)C(=O)NCC(=O)OC)NC(=O)CC[C@H](NCc1ccccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C38H50N8O16S2/c1-59-33(49)19-41-35(51)27(43-31(47)15-13-25(37(53)61-3)39-17-23-9-5-7-11-29(23)45(55)56)21-63-64-22-28(36(52)42-20-34(50)60-2)44-32(48)16-14-26(38(54)62-4)40-18-24-10-6-8-12-30(24)46(57)58/h5-12,25-28,39-40H,13-22H2,1-4H3,(H,41,51)(H,42,52)(H,43,47)(H,44,48)/t25-,26-,27-,28-/m0/s1
InChIKeyJBRIHUXLJFTKJB-LJWNLINESA-N
XLogP-0.04
TPSA331.94 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.99
LogP ≤ 5-0.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze methyl (2S)-5-[[(2R)-3-[[(2R)-2-[[(4S)-5-methoxy-4-[(2-nitrophenyl)methylamino]-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-[(2-nitrophenyl)methylamino]-5-oxopentanoate with MolForge

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Related Compounds

[5-[[(2S)-1-methoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-[[(2R)-3-[(2-methoxy-2-oxoethyl)amino]-2-[[(4S)-5-methoxy-5-oxo-4-(5-triphenylphosphaniumylpentanoylamino)pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
CID 138532286
[5-[[5-[[3-[[2-[(4-acetamido-5-methoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-methoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
CID 138521688
3-[[2-[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]acetyl]amino]propyl-triphenylphosphanium
CID 138521888
methyl (2S)-2-amino-5-[[(2R)-3-[3-[bromo(triphenyl)-λ5-phosphanyl]propyldisulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 169080527
methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate
CID 43230991
methyl 2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]acetate;dihydrochloride
CID 56602106
tert-butyl 2-[(2-nitrophenyl)methylamino]butanoate
CID 142068924
methyl 2-methyl-3-[2-(2-nitrophenyl)ethylsulfanyl]propanoate
CID 66114664
propan-2-yl 2-amino-5-[[3-(2,4-dinitrophenyl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoate
CID 91317984
2-(2-nitrophenyl)-N-[(2R)-pentan-2-yl]acetamide
CID 874422
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 46829155

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[[(2R)-3-[[(2R)-2-[[(4S)-5-methoxy-4-[(2-nitrophenyl)methylamino]-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-[(2-nitrophenyl)methylamino]-5-oxopentanoate?
The IUPAC name of methyl (2S)-5-[[(2R)-3-[[(2R)-2-[[(4S)-5-methoxy-4-[(2-nitrophenyl)methylamino]-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-[(2-nitrophenyl)methylamino]-5-oxopentanoate (CID 11981282) is methyl (2S)-5-[[(2R)-3-[[(2R)-2-[[(4S)-5-methoxy-4-[(2-nitrophenyl)methylamino]-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-[(2-nitrophenyl)methylamino]-5-oxopentanoate.
What is the SMILES notation for methyl (2S)-5-[[(2R)-3-[[(2R)-2-[[(4S)-5-methoxy-4-[(2-nitrophenyl)methylamino]-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-[(2-nitrophenyl)methylamino]-5-oxopentanoate?
The canonical SMILES for methyl (2S)-5-[[(2R)-3-[[(2R)-2-[[(4S)-5-methoxy-4-[(2-nitrophenyl)methylamino]-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-[(2-nitrophenyl)methylamino]-5-oxopentanoate is COC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H](NCc1ccccc1[N+](=O)[O-])C(=O)OC)C(=O)NCC(=O)OC)NC(=O)CC[C@H](NCc1ccccc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of methyl (2S)-5-[[(2R)-3-[[(2R)-2-[[(4S)-5-methoxy-4-[(2-nitrophenyl)methylamino]-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-[(2-nitrophenyl)methylamino]-5-oxopentanoate?
The InChIKey is JBRIHUXLJFTKJB-LJWNLINESA-N. The full InChI is InChI=1S/C38H50N8O16S2/c1-59-33(49)19-41-35(51)27(43-31(47)15-13-25(37(53)61-3)39-17-23-9-5-7-11-29(23)45(55)56)21-63-64-22-28(36(52)42-20-34(50)60-2)44-32(48)16-14-26(38(54)62-4)40-18-24-10-6-8-12-30(24)46(57)58/h5-12,25-28,39-40H,13-22H2,1-4H3,(H,41,51)(H,42,52)(H,43,47)(H,44,48)/t25-,26-,27-,28-/m0/s1.
What are the key properties of methyl (2S)-5-[[(2R)-3-[[(2R)-2-[[(4S)-5-methoxy-4-[(2-nitrophenyl)methylamino]-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-[(2-nitrophenyl)methylamino]-5-oxopentanoate?
methyl (2S)-5-[[(2R)-3-[[(2R)-2-[[(4S)-5-methoxy-4-[(2-nitrophenyl)methylamino]-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-[(2-nitrophenyl)methylamino]-5-oxopentanoate has a molecular weight of 938.99 g/mol, XLogP of -0.04, 29 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-[[(2R)-3-[[(2R)-2-[[(4S)-5-methoxy-4-[(2-nitrophenyl)methylamino]-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-[(2-nitrophenyl)methylamino]-5-oxopentanoate is sourced from PubChem (CID 11981282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).