(2R)-2-amino-3-[[(2R)-2-amino-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]disulfanyl]-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one

C38H50N8O2S2 — CID 25254676

IUPAC(2R)-2-amino-3-[[(2R)-2-amino-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]disulfanyl]-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one
SMILESCCCCC1c2cc(-c3ccccc3)nn2CCN1C(=O)[C@@H](N)CSSC[C@H](N)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCCC
InChIInChI=1S/C38H50N8O2S2/c1-3-5-17-33-35-23-31(27-13-9-7-10-14-27)41-45(35)21-19-43(33)37(47)29(39)25-49-50-26-30(40)38(48)44-20-22-46-36(34(44)18-6-4-2)24-32(42-46)28-15-11-8-12-16-28/h7-16,23-24,29-30,33-34H,3-6,17-22,25-26,39-40H2,1-2H3/t29-,30-,33?,34?/m0/s1
InChIKeyILPMSBPMWDLMNR-KHPGBXOLSA-N
MW715.01 g/mol
LogP6.30
Rot. Bonds15

About (2R)-2-amino-3-[[(2R)-2-amino-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]disulfanyl]-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one

(2R)-2-amino-3-[[(2R)-2-amino-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]disulfanyl]-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one (PubChem CID 25254676) has the molecular formula C38H50N8O2S2 and a molecular weight of 715.01 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2R)-2-amino-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]disulfanyl]-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-[[(2R)-2-amino-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]disulfanyl]-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one
PubChem CID25254676
Molecular FormulaC38H50N8O2S2
Molecular Weight715.01 g/mol
Exact Mass714.35
IUPAC Name(2R)-2-amino-3-[[(2R)-2-amino-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]disulfanyl]-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one
SMILESCCCCC1c2cc(-c3ccccc3)nn2CCN1C(=O)[C@@H](N)CSSC[C@H](N)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCCC
InChIInChI=1S/C38H50N8O2S2/c1-3-5-17-33-35-23-31(27-13-9-7-10-14-27)41-45(35)21-19-43(33)37(47)29(39)25-49-50-26-30(40)38(48)44-20-22-46-36(34(44)18-6-4-2)24-32(42-46)28-15-11-8-12-16-28/h7-16,23-24,29-30,33-34H,3-6,17-22,25-26,39-40H2,1-2H3/t29-,30-,33?,34?/m0/s1
InChIKeyILPMSBPMWDLMNR-KHPGBXOLSA-N
XLogP6.30
TPSA128.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.01
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-[[(2R)-2-amino-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]disulfanyl]-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[(2R)-2-amino-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]disulfanyl]-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one?
The IUPAC name of (2R)-2-amino-3-[[(2R)-2-amino-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]disulfanyl]-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one (CID 25254676) is (2R)-2-amino-3-[[(2R)-2-amino-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]disulfanyl]-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-[[(2R)-2-amino-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]disulfanyl]-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one?
The canonical SMILES for (2R)-2-amino-3-[[(2R)-2-amino-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]disulfanyl]-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one is CCCCC1c2cc(-c3ccccc3)nn2CCN1C(=O)[C@@H](N)CSSC[C@H](N)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCCC.
What is the InChIKey of (2R)-2-amino-3-[[(2R)-2-amino-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]disulfanyl]-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one?
The InChIKey is ILPMSBPMWDLMNR-KHPGBXOLSA-N. The full InChI is InChI=1S/C38H50N8O2S2/c1-3-5-17-33-35-23-31(27-13-9-7-10-14-27)41-45(35)21-19-43(33)37(47)29(39)25-49-50-26-30(40)38(48)44-20-22-46-36(34(44)18-6-4-2)24-32(42-46)28-15-11-8-12-16-28/h7-16,23-24,29-30,33-34H,3-6,17-22,25-26,39-40H2,1-2H3/t29-,30-,33?,34?/m0/s1.
What are the key properties of (2R)-2-amino-3-[[(2R)-2-amino-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]disulfanyl]-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one?
(2R)-2-amino-3-[[(2R)-2-amino-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]disulfanyl]-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one has a molecular weight of 715.01 g/mol, XLogP of 6.30, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[(2R)-2-amino-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]disulfanyl]-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one is sourced from PubChem (CID 25254676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).