(2R)-2-amino-3-[[(2R)-2-amino-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-oxopropyl]disulfanyl]-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one

C46H62N8O2S2 — CID 25252677

IUPAC(2R)-2-amino-3-[[(2R)-2-amino-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-oxopropyl]disulfanyl]-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
SMILESN[C@@H](CSSC[C@H](N)C(=O)N1CCCn2nc(-c3ccccc3)cc2C1CC1CCCCC1)C(=O)N1CCCn2nc(-c3ccccc3)cc2C1CC1CCCCC1
InChIInChI=1S/C46H62N8O2S2/c47-37(45(55)51-23-13-25-53-43(41(51)27-33-15-5-1-6-16-33)29-39(49-53)35-19-9-3-10-20-35)31-57-58-32-38(48)46(56)52-24-14-26-54-44(42(52)28-34-17-7-2-8-18-34)30-40(50-54)36-21-11-4-12-22-36/h3-4,9-12,19-22,29-30,33-34,37-38,41-42H,1-2,5-8,13-18,23-28,31-32,47-48H2/t37-,38-,41?,42?/m0/s1
InChIKeyXEGNTRCOWKOVBV-KWQLQAPSSA-N
MW823.19 g/mol
LogP8.64
Rot. Bonds13

About (2R)-2-amino-3-[[(2R)-2-amino-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-oxopropyl]disulfanyl]-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one

(2R)-2-amino-3-[[(2R)-2-amino-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-oxopropyl]disulfanyl]-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one (PubChem CID 25252677) has the molecular formula C46H62N8O2S2 and a molecular weight of 823.19 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2R)-2-amino-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-oxopropyl]disulfanyl]-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-[[(2R)-2-amino-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-oxopropyl]disulfanyl]-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
PubChem CID25252677
Molecular FormulaC46H62N8O2S2
Molecular Weight823.19 g/mol
Exact Mass822.44
IUPAC Name(2R)-2-amino-3-[[(2R)-2-amino-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-oxopropyl]disulfanyl]-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
SMILESN[C@@H](CSSC[C@H](N)C(=O)N1CCCn2nc(-c3ccccc3)cc2C1CC1CCCCC1)C(=O)N1CCCn2nc(-c3ccccc3)cc2C1CC1CCCCC1
InChIInChI=1S/C46H62N8O2S2/c47-37(45(55)51-23-13-25-53-43(41(51)27-33-15-5-1-6-16-33)29-39(49-53)35-19-9-3-10-20-35)31-57-58-32-38(48)46(56)52-24-14-26-54-44(42(52)28-34-17-7-2-8-18-34)30-40(50-54)36-21-11-4-12-22-36/h3-4,9-12,19-22,29-30,33-34,37-38,41-42H,1-2,5-8,13-18,23-28,31-32,47-48H2/t37-,38-,41?,42?/m0/s1
InChIKeyXEGNTRCOWKOVBV-KWQLQAPSSA-N
XLogP8.64
TPSA128.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.19
LogP ≤ 58.64
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-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-oxopropyl]disulfanyl]-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-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-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-oxopropyl]disulfanyl]-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-[[(2R)-2-amino-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-oxopropyl]disulfanyl]-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one (CID 25252677) is (2R)-2-amino-3-[[(2R)-2-amino-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-oxopropyl]disulfanyl]-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-[[(2R)-2-amino-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-oxopropyl]disulfanyl]-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-[[(2R)-2-amino-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-oxopropyl]disulfanyl]-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one is N[C@@H](CSSC[C@H](N)C(=O)N1CCCn2nc(-c3ccccc3)cc2C1CC1CCCCC1)C(=O)N1CCCn2nc(-c3ccccc3)cc2C1CC1CCCCC1.
What is the InChIKey of (2R)-2-amino-3-[[(2R)-2-amino-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-oxopropyl]disulfanyl]-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
The InChIKey is XEGNTRCOWKOVBV-KWQLQAPSSA-N. The full InChI is InChI=1S/C46H62N8O2S2/c47-37(45(55)51-23-13-25-53-43(41(51)27-33-15-5-1-6-16-33)29-39(49-53)35-19-9-3-10-20-35)31-57-58-32-38(48)46(56)52-24-14-26-54-44(42(52)28-34-17-7-2-8-18-34)30-40(50-54)36-21-11-4-12-22-36/h3-4,9-12,19-22,29-30,33-34,37-38,41-42H,1-2,5-8,13-18,23-28,31-32,47-48H2/t37-,38-,41?,42?/m0/s1.
What are the key properties of (2R)-2-amino-3-[[(2R)-2-amino-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-oxopropyl]disulfanyl]-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
(2R)-2-amino-3-[[(2R)-2-amino-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-oxopropyl]disulfanyl]-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one has a molecular weight of 823.19 g/mol, XLogP of 8.64, 13 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-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-oxopropyl]disulfanyl]-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one is sourced from PubChem (CID 25252677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).