methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[4-(pyridin-2-yldisulfanyl)butanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate

C29H39N5O6S2 — CID 126755146

IUPACmethyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[4-(pyridin-2-yldisulfanyl)butanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCOC(=O)[C@@H]1CCCN(C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(=O)CCCSSc2ccccn2)C(C)C)N1
InChIInChI=1S/C29H39N5O6S2/c1-19(2)26(32-24(36)12-8-16-41-42-25-13-4-5-14-30-25)27(37)31-23(18-20-9-6-10-21(35)17-20)28(38)34-15-7-11-22(33-34)29(39)40-3/h4-6,9-10,13-14,17,19,22-23,26,33,35H,7-8,11-12,15-16,18H2,1-3H3,(H,31,37)(H,32,36)/t22-,23-,26-/m0/s1
InChIKeyRLMMLPSXPCHJGX-FXSPECFOSA-N
MW617.79 g/mol
LogP2.84
Rot. Bonds14

About methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[4-(pyridin-2-yldisulfanyl)butanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate

methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[4-(pyridin-2-yldisulfanyl)butanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 126755146) has the molecular formula C29H39N5O6S2 and a molecular weight of 617.79 g/mol. Its IUPAC name is methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[4-(pyridin-2-yldisulfanyl)butanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[4-(pyridin-2-yldisulfanyl)butanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
PubChem CID126755146
Molecular FormulaC29H39N5O6S2
Molecular Weight617.79 g/mol
Exact Mass617.23
IUPAC Namemethyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[4-(pyridin-2-yldisulfanyl)butanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCOC(=O)[C@@H]1CCCN(C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(=O)CCCSSc2ccccn2)C(C)C)N1
InChIInChI=1S/C29H39N5O6S2/c1-19(2)26(32-24(36)12-8-16-41-42-25-13-4-5-14-30-25)27(37)31-23(18-20-9-6-10-21(35)17-20)28(38)34-15-7-11-22(33-34)29(39)40-3/h4-6,9-10,13-14,17,19,22-23,26,33,35H,7-8,11-12,15-16,18H2,1-3H3,(H,31,37)(H,32,36)/t22-,23-,26-/m0/s1
InChIKeyRLMMLPSXPCHJGX-FXSPECFOSA-N
XLogP2.84
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.79
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[4-(pyridin-2-yldisulfanyl)butanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?
The IUPAC name of methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[4-(pyridin-2-yldisulfanyl)butanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 126755146) is methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[4-(pyridin-2-yldisulfanyl)butanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[4-(pyridin-2-yldisulfanyl)butanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[4-(pyridin-2-yldisulfanyl)butanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate is COC(=O)[C@@H]1CCCN(C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(=O)CCCSSc2ccccn2)C(C)C)N1.
What is the InChIKey of methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[4-(pyridin-2-yldisulfanyl)butanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?
The InChIKey is RLMMLPSXPCHJGX-FXSPECFOSA-N. The full InChI is InChI=1S/C29H39N5O6S2/c1-19(2)26(32-24(36)12-8-16-41-42-25-13-4-5-14-30-25)27(37)31-23(18-20-9-6-10-21(35)17-20)28(38)34-15-7-11-22(33-34)29(39)40-3/h4-6,9-10,13-14,17,19,22-23,26,33,35H,7-8,11-12,15-16,18H2,1-3H3,(H,31,37)(H,32,36)/t22-,23-,26-/m0/s1.
What are the key properties of methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[4-(pyridin-2-yldisulfanyl)butanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?
methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[4-(pyridin-2-yldisulfanyl)butanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 617.79 g/mol, XLogP of 2.84, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[4-(pyridin-2-yldisulfanyl)butanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 126755146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).