methyl (2S)-3-(4-hydroxy-2-nitrophenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate

C33H37N5O10 — CID 100985478

IUPACmethyl (2S)-3-(4-hydroxy-2-nitrophenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1[N+](=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H37N5O10/c1-20(34-29(40)21(2)35-33(44)48-19-23-12-8-5-9-13-23)30(41)36-26(16-22-10-6-4-7-11-22)31(42)37-27(32(43)47-3)17-24-14-15-25(39)18-28(24)38(45)46/h4-15,18,20-21,26-27,39H,16-17,19H2,1-3H3,(H,34,40)(H,35,44)(H,36,41)(H,37,42)/t20-,21-,26-,27-/m0/s1
InChIKeyVJVLOFKPYJTYHM-YDNHHRFVSA-N
MW663.68 g/mol
LogP2.05
Rot. Bonds15

About methyl (2S)-3-(4-hydroxy-2-nitrophenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate

methyl (2S)-3-(4-hydroxy-2-nitrophenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate (PubChem CID 100985478) has the molecular formula C33H37N5O10 and a molecular weight of 663.68 g/mol. Its IUPAC name is methyl (2S)-3-(4-hydroxy-2-nitrophenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-hydroxy-2-nitrophenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
PubChem CID100985478
Molecular FormulaC33H37N5O10
Molecular Weight663.68 g/mol
Exact Mass663.25
IUPAC Namemethyl (2S)-3-(4-hydroxy-2-nitrophenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1[N+](=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H37N5O10/c1-20(34-29(40)21(2)35-33(44)48-19-23-12-8-5-9-13-23)30(41)36-26(16-22-10-6-4-7-11-22)31(42)37-27(32(43)47-3)17-24-14-15-25(39)18-28(24)38(45)46/h4-15,18,20-21,26-27,39H,16-17,19H2,1-3H3,(H,34,40)(H,35,44)(H,36,41)(H,37,42)/t20-,21-,26-,27-/m0/s1
InChIKeyVJVLOFKPYJTYHM-YDNHHRFVSA-N
XLogP2.05
TPSA215.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.68
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-methylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 100985476
methyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 13386580
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]amino]propan-2-yl]carbamate
CID 59171170
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
methyl (2S)-3-methyl-2-[[(2R)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 14581841
methyl (2R)-3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135996
methyl (2R)-3-hydroxy-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 23250973
methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135866
methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118276665
(2S)-2-[[(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 12990551

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-hydroxy-2-nitrophenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-hydroxy-2-nitrophenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate (CID 100985478) is methyl (2S)-3-(4-hydroxy-2-nitrophenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-hydroxy-2-nitrophenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-hydroxy-2-nitrophenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(O)cc1[N+](=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-(4-hydroxy-2-nitrophenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is VJVLOFKPYJTYHM-YDNHHRFVSA-N. The full InChI is InChI=1S/C33H37N5O10/c1-20(34-29(40)21(2)35-33(44)48-19-23-12-8-5-9-13-23)30(41)36-26(16-22-10-6-4-7-11-22)31(42)37-27(32(43)47-3)17-24-14-15-25(39)18-28(24)38(45)46/h4-15,18,20-21,26-27,39H,16-17,19H2,1-3H3,(H,34,40)(H,35,44)(H,36,41)(H,37,42)/t20-,21-,26-,27-/m0/s1.
What are the key properties of methyl (2S)-3-(4-hydroxy-2-nitrophenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?
methyl (2S)-3-(4-hydroxy-2-nitrophenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 663.68 g/mol, XLogP of 2.05, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-hydroxy-2-nitrophenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 100985478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).