CID 58386233

C16H24N4O7S2 — CID 58386233

IUPAC—
SMILES[CH][C@H](NC(=O)[C@H](CS)CC(C)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C16H24N4O7S2/c1-8(21)3-10(6-28)15(25)19-9(2)14(24)18-4-12(22)17-5-13(23)20-11(7-29)16(26)27/h2,9-11,28-29H,3-7H2,1H3,(H,17,22)(H,18,24)(H,19,25)(H,20,23)(H,26,27)/t9-,10-,11-/m0/s1
InChIKeyNTKFCMYTFDUOOY-DCAQKATOSA-N
MW448.52 g/mol
LogP-2.56
Rot. Bonds13

About CID 58386233

CID 58386233 (PubChem CID 58386233) has the molecular formula C16H24N4O7S2 and a molecular weight of 448.52 g/mol.

Molecular Properties

Compound NameCID 58386233
PubChem CID58386233
Molecular FormulaC16H24N4O7S2
Molecular Weight448.52 g/mol
Exact Mass448.11
IUPAC Name—
SMILES[CH][C@H](NC(=O)[C@H](CS)CC(C)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C16H24N4O7S2/c1-8(21)3-10(6-28)15(25)19-9(2)14(24)18-4-12(22)17-5-13(23)20-11(7-29)16(26)27/h2,9-11,28-29H,3-7H2,1H3,(H,17,22)(H,18,24)(H,19,25)(H,20,23)(H,26,27)/t9-,10-,11-/m0/s1
InChIKeyNTKFCMYTFDUOOY-DCAQKATOSA-N
XLogP-2.56
TPSA170.77 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 5-2.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3-oxobutanoylamino)acetyl]amino]-3-sulfanylpropanoic acid
CID 10563410
(2R)-2-[[(2R)-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 175781525
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18234318
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid
CID 18257422
(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 134824593
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 22654917
(2R)-2-[[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]amino]-3-sulfanylpropanoic acid
CID 54045483
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid
CID 18234317
4-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653419
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid
CID 18235506
2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 18987915
(2R)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 175756908

Frequently Asked Questions

What is the IUPAC name of CID 58386233?
The IUPAC name of CID 58386233 (CID 58386233) is not available.
What is the SMILES notation for CID 58386233?
The canonical SMILES for CID 58386233 is [CH][C@H](NC(=O)[C@H](CS)CC(C)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of CID 58386233?
The InChIKey is NTKFCMYTFDUOOY-DCAQKATOSA-N. The full InChI is InChI=1S/C16H24N4O7S2/c1-8(21)3-10(6-28)15(25)19-9(2)14(24)18-4-12(22)17-5-13(23)20-11(7-29)16(26)27/h2,9-11,28-29H,3-7H2,1H3,(H,17,22)(H,18,24)(H,19,25)(H,20,23)(H,26,27)/t9-,10-,11-/m0/s1.
What are the key properties of CID 58386233?
CID 58386233 has a molecular weight of 448.52 g/mol, XLogP of -2.56, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58386233 is sourced from PubChem (CID 58386233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).