methyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[6-[6-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]propanoate

C26H32N6O8S6 — CID 88907267

IUPACmethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[6-[6-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(CSSC(=O)[C@@H](N)CS)NC(=O)c1cccc(-c2cccc(C(=O)NC(CSSC(=O)[C@@H](N)CS)C(=O)OC)n2)n1
InChIInChI=1S/C26H32N6O8S6/c1-39-23(35)19(11-43-45-25(37)13(27)9-41)31-21(33)17-7-3-5-15(29-17)16-6-4-8-18(30-16)22(34)32-20(24(36)40-2)12-44-46-26(38)14(28)10-42/h3-8,13-14,19-20,41-42H,9-12,27-28H2,1-2H3,(H,31,33)(H,32,34)/t13-,14-,19?,20?/m0/s1
InChIKeyRUFRUKYTEPWEGZ-NILVNCKXSA-N
MW748.98 g/mol
LogP1.02
Rot. Bonds17

About methyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[6-[6-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]propanoate

methyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[6-[6-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]propanoate (PubChem CID 88907267) has the molecular formula C26H32N6O8S6 and a molecular weight of 748.98 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[6-[6-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[6-[6-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]propanoate
PubChem CID88907267
Molecular FormulaC26H32N6O8S6
Molecular Weight748.98 g/mol
Exact Mass748.06
IUPAC Namemethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[6-[6-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(CSSC(=O)[C@@H](N)CS)NC(=O)c1cccc(-c2cccc(C(=O)NC(CSSC(=O)[C@@H](N)CS)C(=O)OC)n2)n1
InChIInChI=1S/C26H32N6O8S6/c1-39-23(35)19(11-43-45-25(37)13(27)9-41)31-21(33)17-7-3-5-15(29-17)16-6-4-8-18(30-16)22(34)32-20(24(36)40-2)12-44-46-26(38)14(28)10-42/h3-8,13-14,19-20,41-42H,9-12,27-28H2,1-2H3,(H,31,33)(H,32,34)/t13-,14-,19?,20?/m0/s1
InChIKeyRUFRUKYTEPWEGZ-NILVNCKXSA-N
XLogP1.02
TPSA222.76 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.98
LogP ≤ 51.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[6-[6-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[6-[6-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[6-[6-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]propanoate (CID 88907267) is methyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[6-[6-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[6-[6-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[6-[6-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]propanoate is COC(=O)C(CSSC(=O)[C@@H](N)CS)NC(=O)c1cccc(-c2cccc(C(=O)NC(CSSC(=O)[C@@H](N)CS)C(=O)OC)n2)n1.
What is the InChIKey of methyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[6-[6-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]propanoate?
The InChIKey is RUFRUKYTEPWEGZ-NILVNCKXSA-N. The full InChI is InChI=1S/C26H32N6O8S6/c1-39-23(35)19(11-43-45-25(37)13(27)9-41)31-21(33)17-7-3-5-15(29-17)16-6-4-8-18(30-16)22(34)32-20(24(36)40-2)12-44-46-26(38)14(28)10-42/h3-8,13-14,19-20,41-42H,9-12,27-28H2,1-2H3,(H,31,33)(H,32,34)/t13-,14-,19?,20?/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[6-[6-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]propanoate?
methyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[6-[6-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]propanoate has a molecular weight of 748.98 g/mol, XLogP of 1.02, 17 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[6-[6-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 88907267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).