methyl (2R,3R)-2-[[2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-3-hydroxybutanoate

C28H38N6O9S — CID 99638921

IUPACmethyl (2R,3R)-2-[[2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-3-hydroxybutanoate
SMILESCOC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)OCc1ccccc1)[C@@H](C)O
InChIInChI=1S/C28H38N6O9S/c1-18-11-13-21(14-12-18)44(40,41)34-27(29)30-15-7-10-22(32-28(39)43-17-20-8-5-4-6-9-20)25(37)31-16-23(36)33-24(19(2)35)26(38)42-3/h4-6,8-9,11-14,19,22,24,35H,7,10,15-17H2,1-3H3,(H,31,37)(H,32,39)(H,33,36)(H3,29,30,34)/t19-,22-,24-/m1/s1
InChIKeyKNTSKNRYYBPHED-ZFJSRUIDSA-N
MW634.71 g/mol
LogP-0.18
Rot. Bonds15

About methyl (2R,3R)-2-[[2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-3-hydroxybutanoate

methyl (2R,3R)-2-[[2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-3-hydroxybutanoate (PubChem CID 99638921) has the molecular formula C28H38N6O9S and a molecular weight of 634.71 g/mol. Its IUPAC name is methyl (2R,3R)-2-[[2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-[[2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-3-hydroxybutanoate
PubChem CID99638921
Molecular FormulaC28H38N6O9S
Molecular Weight634.71 g/mol
Exact Mass634.24
IUPAC Namemethyl (2R,3R)-2-[[2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-3-hydroxybutanoate
SMILESCOC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)OCc1ccccc1)[C@@H](C)O
InChIInChI=1S/C28H38N6O9S/c1-18-11-13-21(14-12-18)44(40,41)34-27(29)30-15-7-10-22(32-28(39)43-17-20-8-5-4-6-9-20)25(37)31-16-23(36)33-24(19(2)35)26(38)42-3/h4-6,8-9,11-14,19,22,24,35H,7,10,15-17H2,1-3H3,(H,31,37)(H,32,39)(H,33,36)(H3,29,30,34)/t19-,22-,24-/m1/s1
InChIKeyKNTSKNRYYBPHED-ZFJSRUIDSA-N
XLogP-0.18
TPSA227.61 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.71
LogP ≤ 5-0.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (2R,3R)-2-[[2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-3-hydroxybutanoate with MolForge

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Related Compounds

5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 3774067
5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 2802357
(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 131713880
benzyl 2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(benzylsulfonylamino)pentanoyl]amino]acetate
CID 15518378
benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetate
CID 10350601
(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine
CID 75409804
benzyl 2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate
CID 10723037
benzyl N-[N'-[(4R)-5-[(2-amino-2-oxoethyl)amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentyl]carbamimidoyl]carbamate
CID 26791358
2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 175765671
(2S,3S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylpentanoic acid
CID 131716234
benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 10506252
(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoic acid
CID 3010413

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-[[2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-3-hydroxybutanoate?
The IUPAC name of methyl (2R,3R)-2-[[2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-3-hydroxybutanoate (CID 99638921) is methyl (2R,3R)-2-[[2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-3-hydroxybutanoate.
What is the SMILES notation for methyl (2R,3R)-2-[[2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-3-hydroxybutanoate?
The canonical SMILES for methyl (2R,3R)-2-[[2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-3-hydroxybutanoate is COC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)OCc1ccccc1)[C@@H](C)O.
What is the InChIKey of methyl (2R,3R)-2-[[2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-3-hydroxybutanoate?
The InChIKey is KNTSKNRYYBPHED-ZFJSRUIDSA-N. The full InChI is InChI=1S/C28H38N6O9S/c1-18-11-13-21(14-12-18)44(40,41)34-27(29)30-15-7-10-22(32-28(39)43-17-20-8-5-4-6-9-20)25(37)31-16-23(36)33-24(19(2)35)26(38)42-3/h4-6,8-9,11-14,19,22,24,35H,7,10,15-17H2,1-3H3,(H,31,37)(H,32,39)(H,33,36)(H3,29,30,34)/t19-,22-,24-/m1/s1.
What are the key properties of methyl (2R,3R)-2-[[2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-3-hydroxybutanoate?
methyl (2R,3R)-2-[[2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-3-hydroxybutanoate has a molecular weight of 634.71 g/mol, XLogP of -0.18, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-[[2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-3-hydroxybutanoate is sourced from PubChem (CID 99638921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).