CID 157010208

C20H30N6O12S3-2 — CID 157010208

IUPAC—
SMILES[NH2+]C(CCC(=O)NC(CSSSCC(NC(=O)CCC([NH2+])C(=O)[O-])C(O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C20H34N6O12S3/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12,17,23,33H,1-8,21-22H2,(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/q+2/p-4
InChIKeyNSAUKEKJJDLNCB-UHFFFAOYSA-J
MW642.69 g/mol
LogP-10.64
Rot. Bonds23

About CID 157010208

CID 157010208 (PubChem CID 157010208) has the molecular formula C20H30N6O12S3-2 and a molecular weight of 642.69 g/mol.

Molecular Properties

Compound NameCID 157010208
PubChem CID157010208
Molecular FormulaC20H30N6O12S3-2
Molecular Weight642.69 g/mol
Exact Mass642.11
IUPAC Name—
SMILES[NH2+]C(CCC(=O)NC(CSSSCC(NC(=O)CCC([NH2+])C(=O)[O-])C(O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C20H34N6O12S3/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12,17,23,33H,1-8,21-22H2,(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/q+2/p-4
InChIKeyNSAUKEKJJDLNCB-UHFFFAOYSA-J
XLogP-10.64
TPSA330.68 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.69
LogP ≤ 5-10.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 86765350
2-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate
CID 23278190
(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 7048684
2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 59658501
(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;cerium(3+)
CID 172733428
2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;iron(2+)
CID 88632278
(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(4-hydroxy-2-methylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 134820169
5-[[(2R)-3-[[(2R)-2-(4-carboxybutanoylamino)-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 135274397
(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-hydroxy-2-phenylacetyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 134820563
2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18755504
2-amino-5-[[3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 4247235
(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-methyl-3,5-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 171666212

Frequently Asked Questions

What is the IUPAC name of CID 157010208?
The IUPAC name of CID 157010208 (CID 157010208) is not available.
What is the SMILES notation for CID 157010208?
The canonical SMILES for CID 157010208 is [NH2+]C(CCC(=O)NC(CSSSCC(NC(=O)CCC([NH2+])C(=O)[O-])C(O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-].
What is the InChIKey of CID 157010208?
The InChIKey is NSAUKEKJJDLNCB-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H34N6O12S3/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12,17,23,33H,1-8,21-22H2,(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/q+2/p-4.
What are the key properties of CID 157010208?
CID 157010208 has a molecular weight of 642.69 g/mol, XLogP of -10.64, 23 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157010208 is sourced from PubChem (CID 157010208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).