ethyl (2S)-4-[4-[[[(2S)-1-ethoxy-4-[[4-[[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]methylsulfanyl]-1-oxobutan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]-3-methyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]butanoate

C61H65N6O21P3S — CID 147401354

IUPACethyl (2S)-4-[4-[[[(2S)-1-ethoxy-4-[[4-[[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]methylsulfanyl]-1-oxobutan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]-3-methyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]butanoate
SMILESCCOC(=O)[C@H](CCSCc1ccc(OP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCC)Oc2ccc([N+](=O)[O-])cc2)cc1)NP(=O)(Oc1ccc(CC(C)[C@H](NP(=O)(Oc2ccccc2)Oc2ccc([N+](=O)[O-])cc2)C(=O)OCC)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C61H65N6O21P3S/c1-5-80-59(68)56(38-39-92-42-46-20-30-52(31-21-46)85-90(78,87-54-34-24-48(25-35-54)66(73)74)63-57(60(69)81-6-2)41-44-14-10-8-11-15-44)62-89(77,86-53-32-22-47(23-33-53)65(71)72)84-51-28-18-45(19-29-51)40-43(4)58(61(70)82-7-3)64-91(79,83-50-16-12-9-13-17-50)88-55-36-26-49(27-37-55)67(75)76/h8-37,43,56-58H,5-7,38-42H2,1-4H3,(H,62,77)(H,63,78)(H,64,79)/t43?,56-,57-,58-,89?,90?,91?/m0/s1
InChIKeyDOUXNROGCGWZIZ-BGZAYFJCSA-N
MW1343.20 g/mol
LogP13.12
Rot. Bonds37

About ethyl (2S)-4-[4-[[[(2S)-1-ethoxy-4-[[4-[[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]methylsulfanyl]-1-oxobutan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]-3-methyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]butanoate

ethyl (2S)-4-[4-[[[(2S)-1-ethoxy-4-[[4-[[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]methylsulfanyl]-1-oxobutan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]-3-methyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]butanoate (PubChem CID 147401354) has the molecular formula C61H65N6O21P3S and a molecular weight of 1343.20 g/mol. Its IUPAC name is ethyl (2S)-4-[4-[[[(2S)-1-ethoxy-4-[[4-[[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]methylsulfanyl]-1-oxobutan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]-3-methyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]butanoate.

Molecular Properties

Compound Nameethyl (2S)-4-[4-[[[(2S)-1-ethoxy-4-[[4-[[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]methylsulfanyl]-1-oxobutan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]-3-methyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]butanoate
PubChem CID147401354
Molecular FormulaC61H65N6O21P3S
Molecular Weight1343.20 g/mol
Exact Mass1342.31
IUPAC Nameethyl (2S)-4-[4-[[[(2S)-1-ethoxy-4-[[4-[[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]methylsulfanyl]-1-oxobutan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]-3-methyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]butanoate
SMILESCCOC(=O)[C@H](CCSCc1ccc(OP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCC)Oc2ccc([N+](=O)[O-])cc2)cc1)NP(=O)(Oc1ccc(CC(C)[C@H](NP(=O)(Oc2ccccc2)Oc2ccc([N+](=O)[O-])cc2)C(=O)OCC)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C61H65N6O21P3S/c1-5-80-59(68)56(38-39-92-42-46-20-30-52(31-21-46)85-90(78,87-54-34-24-48(25-35-54)66(73)74)63-57(60(69)81-6-2)41-44-14-10-8-11-15-44)62-89(77,86-53-32-22-47(23-33-53)65(71)72)84-51-28-18-45(19-29-51)40-43(4)58(61(70)82-7-3)64-91(79,83-50-16-12-9-13-17-50)88-55-36-26-49(27-37-55)67(75)76/h8-37,43,56-58H,5-7,38-42H2,1-4H3,(H,62,77)(H,63,78)(H,64,79)/t43?,56-,57-,58-,89?,90?,91?/m0/s1
InChIKeyDOUXNROGCGWZIZ-BGZAYFJCSA-N
XLogP13.12
TPSA351.00 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds37
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001343.20
LogP ≤ 513.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze ethyl (2S)-4-[4-[[[(2S)-1-ethoxy-4-[[4-[[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]methylsulfanyl]-1-oxobutan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]-3-methyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]butanoate with MolForge

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Related Compounds

deuterium monohydride;ethyl (2S)-2-amino-3-phenylpropanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate;hydrochloride
CID 159628951
decyl (2S)-2-[[[(2S)-1-decoxy-1-oxopropan-2-yl]oxy-(4-nitrophenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741384
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
3-[4-[(4-nitrophenoxy)-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 166731987
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
[(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate
CID 118966296
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289
ethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate
CID 175315244
hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 121304098
(2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid
CID 69018193

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-[4-[[[(2S)-1-ethoxy-4-[[4-[[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]methylsulfanyl]-1-oxobutan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]-3-methyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]butanoate?
The IUPAC name of ethyl (2S)-4-[4-[[[(2S)-1-ethoxy-4-[[4-[[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]methylsulfanyl]-1-oxobutan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]-3-methyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]butanoate (CID 147401354) is ethyl (2S)-4-[4-[[[(2S)-1-ethoxy-4-[[4-[[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]methylsulfanyl]-1-oxobutan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]-3-methyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]butanoate.
What is the SMILES notation for ethyl (2S)-4-[4-[[[(2S)-1-ethoxy-4-[[4-[[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]methylsulfanyl]-1-oxobutan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]-3-methyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]butanoate?
The canonical SMILES for ethyl (2S)-4-[4-[[[(2S)-1-ethoxy-4-[[4-[[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]methylsulfanyl]-1-oxobutan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]-3-methyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]butanoate is CCOC(=O)[C@H](CCSCc1ccc(OP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCC)Oc2ccc([N+](=O)[O-])cc2)cc1)NP(=O)(Oc1ccc(CC(C)[C@H](NP(=O)(Oc2ccccc2)Oc2ccc([N+](=O)[O-])cc2)C(=O)OCC)cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2S)-4-[4-[[[(2S)-1-ethoxy-4-[[4-[[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]methylsulfanyl]-1-oxobutan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]-3-methyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]butanoate?
The InChIKey is DOUXNROGCGWZIZ-BGZAYFJCSA-N. The full InChI is InChI=1S/C61H65N6O21P3S/c1-5-80-59(68)56(38-39-92-42-46-20-30-52(31-21-46)85-90(78,87-54-34-24-48(25-35-54)66(73)74)63-57(60(69)81-6-2)41-44-14-10-8-11-15-44)62-89(77,86-53-32-22-47(23-33-53)65(71)72)84-51-28-18-45(19-29-51)40-43(4)58(61(70)82-7-3)64-91(79,83-50-16-12-9-13-17-50)88-55-36-26-49(27-37-55)67(75)76/h8-37,43,56-58H,5-7,38-42H2,1-4H3,(H,62,77)(H,63,78)(H,64,79)/t43?,56-,57-,58-,89?,90?,91?/m0/s1.
What are the key properties of ethyl (2S)-4-[4-[[[(2S)-1-ethoxy-4-[[4-[[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]methylsulfanyl]-1-oxobutan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]-3-methyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]butanoate?
ethyl (2S)-4-[4-[[[(2S)-1-ethoxy-4-[[4-[[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]methylsulfanyl]-1-oxobutan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]-3-methyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]butanoate has a molecular weight of 1343.20 g/mol, XLogP of 13.12, 37 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-[4-[[[(2S)-1-ethoxy-4-[[4-[[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]methylsulfanyl]-1-oxobutan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]-3-methyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]butanoate is sourced from PubChem (CID 147401354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).