(2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one

C40H54N8O4S2 — CID 12985902

IUPAC(2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
SMILESCOc1ccccc1-c1cn2c(n1)[C@H](C(C)(C)C)N(C(=O)[C@@H](N)CSSC[C@H](N)C(=O)N1CCn3cc(-c4ccccc4OC)nc3[C@@H]1C(C)(C)C)CC2
InChIInChI=1S/C40H54N8O4S2/c1-39(2,3)33-35-43-29(25-13-9-11-15-31(25)51-7)21-45(35)17-19-47(33)37(49)27(41)23-53-54-24-28(42)38(50)48-20-18-46-22-30(26-14-10-12-16-32(26)52-8)44-36(46)34(48)40(4,5)6/h9-16,21-22,27-28,33-34H,17-20,23-24,41-42H2,1-8H3/t27-,28-,33+,34+/m0/s1
InChIKeyDRECIHNMMICMFM-WCISARMNSA-N
MW775.06 g/mol
LogP6.03
Rot. Bonds11

About (2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one

(2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (PubChem CID 12985902) has the molecular formula C40H54N8O4S2 and a molecular weight of 775.06 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
PubChem CID12985902
Molecular FormulaC40H54N8O4S2
Molecular Weight775.06 g/mol
Exact Mass774.37
IUPAC Name(2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
SMILESCOc1ccccc1-c1cn2c(n1)[C@H](C(C)(C)C)N(C(=O)[C@@H](N)CSSC[C@H](N)C(=O)N1CCn3cc(-c4ccccc4OC)nc3[C@@H]1C(C)(C)C)CC2
InChIInChI=1S/C40H54N8O4S2/c1-39(2,3)33-35-43-29(25-13-9-11-15-31(25)51-7)21-45(35)17-19-47(33)37(49)27(41)23-53-54-24-28(42)38(50)48-20-18-46-22-30(26-14-10-12-16-32(26)52-8)44-36(46)34(48)40(4,5)6/h9-16,21-22,27-28,33-34H,17-20,23-24,41-42H2,1-8H3/t27-,28-,33+,34+/m0/s1
InChIKeyDRECIHNMMICMFM-WCISARMNSA-N
XLogP6.03
TPSA146.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.06
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (CID 12985902) is (2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one is COc1ccccc1-c1cn2c(n1)[C@H](C(C)(C)C)N(C(=O)[C@@H](N)CSSC[C@H](N)C(=O)N1CCn3cc(-c4ccccc4OC)nc3[C@@H]1C(C)(C)C)CC2.
What is the InChIKey of (2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?
The InChIKey is DRECIHNMMICMFM-WCISARMNSA-N. The full InChI is InChI=1S/C40H54N8O4S2/c1-39(2,3)33-35-43-29(25-13-9-11-15-31(25)51-7)21-45(35)17-19-47(33)37(49)27(41)23-53-54-24-28(42)38(50)48-20-18-46-22-30(26-14-10-12-16-32(26)52-8)44-36(46)34(48)40(4,5)6/h9-16,21-22,27-28,33-34H,17-20,23-24,41-42H2,1-8H3/t27-,28-,33+,34+/m0/s1.
What are the key properties of (2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?
(2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one has a molecular weight of 775.06 g/mol, XLogP of 6.03, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 12985902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).