(2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide

C28H45N5O2 — CID 10791003

IUPAC(2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C28H45N5O2/c1-18-16-24(29)32-19(2)22(18)17-31-27(34)23-14-9-15-33(23)28(35)26(30)25(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h16,20-21,23,25-26H,3-15,17,30H2,1-2H3,(H2,29,32)(H,31,34)/t23-,26+/m0/s1
InChIKeyZPHJYZGQZKAQSF-JYFHCDHNSA-N
MW483.70 g/mol
LogP3.99
Rot. Bonds7

About (2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 10791003) has the molecular formula C28H45N5O2 and a molecular weight of 483.70 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
PubChem CID10791003
Molecular FormulaC28H45N5O2
Molecular Weight483.70 g/mol
Exact Mass483.36
IUPAC Name(2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C28H45N5O2/c1-18-16-24(29)32-19(2)22(18)17-31-27(34)23-14-9-15-33(23)28(35)26(30)25(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h16,20-21,23,25-26H,3-15,17,30H2,1-2H3,(H2,29,32)(H,31,34)/t23-,26+/m0/s1
InChIKeyZPHJYZGQZKAQSF-JYFHCDHNSA-N
XLogP3.99
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.70
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 10791003) is (2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(C1CCCCC1)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZPHJYZGQZKAQSF-JYFHCDHNSA-N. The full InChI is InChI=1S/C28H45N5O2/c1-18-16-24(29)32-19(2)22(18)17-31-27(34)23-14-9-15-33(23)28(35)26(30)25(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h16,20-21,23,25-26H,3-15,17,30H2,1-2H3,(H2,29,32)(H,31,34)/t23-,26+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 483.70 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10791003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).