(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]hydrazinyl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

C28H38N8O8S — CID 24841559

IUPAC(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]hydrazinyl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
SMILESCSCC[C@H](N)C(=O)NNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C28H38N8O8S/c1-16(32-26(40)22(30)13-17-5-9-20(37)10-6-17)25(39)31-15-24(38)33-23(14-18-3-7-19(8-4-18)36(43)44)28(42)35-34-27(41)21(29)11-12-45-2/h3-10,16,21-23,37H,11-15,29-30H2,1-2H3,(H,31,39)(H,32,40)(H,33,38)(H,34,41)(H,35,42)/t16-,21+,22+,23+/m1/s1
InChIKeySONSMAATQGFRKA-FGSBKAERSA-N
MW646.73 g/mol
LogP-1.25
Rot. Bonds16

About (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]hydrazinyl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]hydrazinyl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 24841559) has the molecular formula C28H38N8O8S and a molecular weight of 646.73 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]hydrazinyl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]hydrazinyl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
PubChem CID24841559
Molecular FormulaC28H38N8O8S
Molecular Weight646.73 g/mol
Exact Mass646.25
IUPAC Name(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]hydrazinyl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
SMILESCSCC[C@H](N)C(=O)NNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C28H38N8O8S/c1-16(32-26(40)22(30)13-17-5-9-20(37)10-6-17)25(39)31-15-24(38)33-23(14-18-3-7-19(8-4-18)36(43)44)28(42)35-34-27(41)21(29)11-12-45-2/h3-10,16,21-23,37H,11-15,29-30H2,1-2H3,(H,31,39)(H,32,40)(H,33,38)(H,34,41)(H,35,42)/t16-,21+,22+,23+/m1/s1
InChIKeySONSMAATQGFRKA-FGSBKAERSA-N
XLogP-1.25
TPSA260.91 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.73
LogP ≤ 5-1.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]hydrazinyl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide with MolForge

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Related Compounds

(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 10371137
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 71308356
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18222827
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid
CID 18310393
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 54165474
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-methylamino]-4-methylsulfanylbutanoic acid
CID 70596195
2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71352371
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]propan-2-yl]propanamide
CID 13342252
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]-methylamino]-4-methylsulfanylbutanamide
CID 12890020
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 71380468
methyl 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoate
CID 3840758
(2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
CID 70619700

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]hydrazinyl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]hydrazinyl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide (CID 24841559) is (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]hydrazinyl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]hydrazinyl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]hydrazinyl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide is CSCC[C@H](N)C(=O)NNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]hydrazinyl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is SONSMAATQGFRKA-FGSBKAERSA-N. The full InChI is InChI=1S/C28H38N8O8S/c1-16(32-26(40)22(30)13-17-5-9-20(37)10-6-17)25(39)31-15-24(38)33-23(14-18-3-7-19(8-4-18)36(43)44)28(42)35-34-27(41)21(29)11-12-45-2/h3-10,16,21-23,37H,11-15,29-30H2,1-2H3,(H,31,39)(H,32,40)(H,33,38)(H,34,41)(H,35,42)/t16-,21+,22+,23+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]hydrazinyl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]hydrazinyl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 646.73 g/mol, XLogP of -1.25, 16 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]hydrazinyl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 24841559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).