N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide;bis(2-methylpropanoic acid)

C32H50N8O8S2 — CID 87184383

IUPACN-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide;bis(2-methylpropanoic acid)
SMILESC/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N.CC(C)C(=O)O.CC(C)C(=O)O
InChIInChI=1S/C24H34N8O4S2.2C4H8O2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26;2*1-3(2)4(5)6/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30);2*3H,1-2H3,(H,5,6)/b21-15-,22-16-;;
InChIKeyQTIKRHLKESAXJQ-PAAHXCEKSA-N
MW738.93 g/mol
LogP3.73
Rot. Bonds17

About N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide;bis(2-methylpropanoic acid)

N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide;bis(2-methylpropanoic acid) (PubChem CID 87184383) has the molecular formula C32H50N8O8S2 and a molecular weight of 738.93 g/mol. Its IUPAC name is N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide;bis(2-methylpropanoic acid).

Molecular Properties

Compound NameN-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide;bis(2-methylpropanoic acid)
PubChem CID87184383
Molecular FormulaC32H50N8O8S2
Molecular Weight738.93 g/mol
Exact Mass738.32
IUPAC NameN-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide;bis(2-methylpropanoic acid)
SMILESC/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N.CC(C)C(=O)O.CC(C)C(=O)O
InChIInChI=1S/C24H34N8O4S2.2C4H8O2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26;2*1-3(2)4(5)6/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30);2*3H,1-2H3,(H,5,6)/b21-15-,22-16-;;
InChIKeyQTIKRHLKESAXJQ-PAAHXCEKSA-N
XLogP3.73
TPSA259.28 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.93
LogP ≤ 53.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide;bis(2-methylpropanoic acid)?
The IUPAC name of N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide;bis(2-methylpropanoic acid) (CID 87184383) is N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide;bis(2-methylpropanoic acid).
What is the SMILES notation for N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide;bis(2-methylpropanoic acid)?
The canonical SMILES for N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide;bis(2-methylpropanoic acid) is C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N.CC(C)C(=O)O.CC(C)C(=O)O.
What is the InChIKey of N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide;bis(2-methylpropanoic acid)?
The InChIKey is QTIKRHLKESAXJQ-PAAHXCEKSA-N. The full InChI is InChI=1S/C24H34N8O4S2.2C4H8O2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26;2*1-3(2)4(5)6/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30);2*3H,1-2H3,(H,5,6)/b21-15-,22-16-;;.
What are the key properties of N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide;bis(2-methylpropanoic acid)?
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide;bis(2-methylpropanoic acid) has a molecular weight of 738.93 g/mol, XLogP of 3.73, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide;bis(2-methylpropanoic acid) is sourced from PubChem (CID 87184383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).