3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[5-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-phenylpyridine-2-carbonyl]amino]propanoic acid

C27H33N5O8S6 — CID 88907362

IUPAC3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[5-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-phenylpyridine-2-carbonyl]amino]propanoic acid
SMILESCCOC(=O)C(CSSC(=O)[C@@H](N)CS)NC(=O)c1cnc(C(=O)NC(CSSC(=O)[C@@H](N)CS)C(=O)O)cc1-c1ccccc1
InChIInChI=1S/C27H33N5O8S6/c1-2-40-25(37)21(13-44-46-27(39)18(29)11-42)32-22(33)16-9-30-19(8-15(16)14-6-4-3-5-7-14)23(34)31-20(24(35)36)12-43-45-26(38)17(28)10-41/h3-9,17-18,20-21,41-42H,2,10-13,28-29H2,1H3,(H,31,34)(H,32,33)(H,35,36)/t17-,18-,20?,21?/m0/s1
InChIKeyWSWWQASLVIGNNN-KHQYNDFOSA-N
MW747.99 g/mol
LogP1.92
Rot. Bonds18

About 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[5-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-phenylpyridine-2-carbonyl]amino]propanoic acid

3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[5-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-phenylpyridine-2-carbonyl]amino]propanoic acid (PubChem CID 88907362) has the molecular formula C27H33N5O8S6 and a molecular weight of 747.99 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[5-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-phenylpyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[5-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-phenylpyridine-2-carbonyl]amino]propanoic acid
PubChem CID88907362
Molecular FormulaC27H33N5O8S6
Molecular Weight747.99 g/mol
Exact Mass747.07
IUPAC Name3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[5-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-phenylpyridine-2-carbonyl]amino]propanoic acid
SMILESCCOC(=O)C(CSSC(=O)[C@@H](N)CS)NC(=O)c1cnc(C(=O)NC(CSSC(=O)[C@@H](N)CS)C(=O)O)cc1-c1ccccc1
InChIInChI=1S/C27H33N5O8S6/c1-2-40-25(37)21(13-44-46-27(39)18(29)11-42)32-22(33)16-9-30-19(8-15(16)14-6-4-3-5-7-14)23(34)31-20(24(35)36)12-43-45-26(38)17(28)10-41/h3-9,17-18,20-21,41-42H,2,10-13,28-29H2,1H3,(H,31,34)(H,32,33)(H,35,36)/t17-,18-,20?,21?/m0/s1
InChIKeyWSWWQASLVIGNNN-KHQYNDFOSA-N
XLogP1.92
TPSA220.87 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.99
LogP ≤ 51.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[5-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-phenylpyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[5-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-phenylpyridine-2-carbonyl]amino]propanoic acid (CID 88907362) is 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[5-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-phenylpyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[5-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-phenylpyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[5-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-phenylpyridine-2-carbonyl]amino]propanoic acid is CCOC(=O)C(CSSC(=O)[C@@H](N)CS)NC(=O)c1cnc(C(=O)NC(CSSC(=O)[C@@H](N)CS)C(=O)O)cc1-c1ccccc1.
What is the InChIKey of 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[5-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-phenylpyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is WSWWQASLVIGNNN-KHQYNDFOSA-N. The full InChI is InChI=1S/C27H33N5O8S6/c1-2-40-25(37)21(13-44-46-27(39)18(29)11-42)32-22(33)16-9-30-19(8-15(16)14-6-4-3-5-7-14)23(34)31-20(24(35)36)12-43-45-26(38)17(28)10-41/h3-9,17-18,20-21,41-42H,2,10-13,28-29H2,1H3,(H,31,34)(H,32,33)(H,35,36)/t17-,18-,20?,21?/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[5-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-phenylpyridine-2-carbonyl]amino]propanoic acid?
3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[5-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-phenylpyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 747.99 g/mol, XLogP of 1.92, 18 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[5-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-phenylpyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 88907362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).