CID 11017566

C24H28N4O8S2 — CID 11017566

IUPAC—
SMILESCOC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C]1[CH][CH][CH][CH]1)C(=O)OC)NC(=O)CNC(=O)[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C24H28N4O8S2/c1-35-23(33)17(27-19(29)11-25-21(31)15-7-3-4-8-15)13-37-38-14-18(24(34)36-2)28-20(30)12-26-22(32)16-9-5-6-10-16/h3-10,17-18H,11-14H2,1-2H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/t17-,18-/m0/s1
InChIKeyOWKIEAVGXKVUOE-ROUUACIJSA-N
MW564.64 g/mol
LogP-1.27
Rot. Bonds15

About CID 11017566

CID 11017566 (PubChem CID 11017566) has the molecular formula C24H28N4O8S2 and a molecular weight of 564.64 g/mol.

Molecular Properties

Compound NameCID 11017566
PubChem CID11017566
Molecular FormulaC24H28N4O8S2
Molecular Weight564.64 g/mol
Exact Mass564.13
IUPAC Name—
SMILESCOC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C]1[CH][CH][CH][CH]1)C(=O)OC)NC(=O)CNC(=O)[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C24H28N4O8S2/c1-35-23(33)17(27-19(29)11-25-21(31)15-7-3-4-8-15)13-37-38-14-18(24(34)36-2)28-20(30)12-26-22(32)16-9-5-6-10-16/h3-10,17-18H,11-14H2,1-2H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/t17-,18-/m0/s1
InChIKeyOWKIEAVGXKVUOE-ROUUACIJSA-N
XLogP-1.27
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 5-1.27
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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Related Compounds

methyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride
CID 57341762
methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate
CID 20653696
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 51065735
methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
CID 167040629
methyl (2R)-2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]-3-hydroxypropanoate
CID 9277655
CID 135080022
CID 135080022
methyl 3-[[3-methoxy-2-[(4-methyl-2-oxopentanoyl)amino]-3-oxopropyl]disulfanyl]-2-[(4-methyl-2-oxopentanoyl)amino]propanoate
CID 53379536
methyl 2-[[2-[(2-chlorobenzoyl)amino]acetyl]amino]-4-methylpentanoate
CID 51162400
(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 101431726
methyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate
CID 157135893
methyl 2-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-3-hydroxypropanoate
CID 43406149

Frequently Asked Questions

What is the IUPAC name of CID 11017566?
The IUPAC name of CID 11017566 (CID 11017566) is not available.
What is the SMILES notation for CID 11017566?
The canonical SMILES for CID 11017566 is COC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C]1[CH][CH][CH][CH]1)C(=O)OC)NC(=O)CNC(=O)[C]1[CH][CH][CH][CH]1.
What is the InChIKey of CID 11017566?
The InChIKey is OWKIEAVGXKVUOE-ROUUACIJSA-N. The full InChI is InChI=1S/C24H28N4O8S2/c1-35-23(33)17(27-19(29)11-25-21(31)15-7-3-4-8-15)13-37-38-14-18(24(34)36-2)28-20(30)12-26-22(32)16-9-5-6-10-16/h3-10,17-18H,11-14H2,1-2H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/t17-,18-/m0/s1.
What are the key properties of CID 11017566?
CID 11017566 has a molecular weight of 564.64 g/mol, XLogP of -1.27, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11017566 is sourced from PubChem (CID 11017566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).