(2R,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide

C30H44F2N4O4 — CID 53232719

IUPAC(2R,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide
SMILESCC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cccc(F)c2F)CC1(C)C)C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C30H44F2N4O4/c1-4-18(28(39)34-27-19-8-17-9-20(27)13-30(40,11-17)12-19)10-24(37)22(33)14-35-15-25(38)36(16-29(35,2)3)23-7-5-6-21(31)26(23)32/h5-7,17-20,22,24,27,37,40H,4,8-16,33H2,1-3H3,(H,34,39)/t17?,18-,19?,20?,22+,24+,27?,30?/m1/s1
InChIKeyDENGEAFBHNXPLN-NKZXSGEPSA-N
MW562.70 g/mol
LogP2.55
Rot. Bonds9

About (2R,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide

(2R,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide (PubChem CID 53232719) has the molecular formula C30H44F2N4O4 and a molecular weight of 562.70 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide
PubChem CID53232719
Molecular FormulaC30H44F2N4O4
Molecular Weight562.70 g/mol
Exact Mass562.33
IUPAC Name(2R,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide
SMILESCC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cccc(F)c2F)CC1(C)C)C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C30H44F2N4O4/c1-4-18(28(39)34-27-19-8-17-9-20(27)13-30(40,11-17)12-19)10-24(37)22(33)14-35-15-25(38)36(16-29(35,2)3)23-7-5-6-21(31)26(23)32/h5-7,17-20,22,24,27,37,40H,4,8-16,33H2,1-3H3,(H,34,39)/t17?,18-,19?,20?,22+,24+,27?,30?/m1/s1
InChIKeyDENGEAFBHNXPLN-NKZXSGEPSA-N
XLogP2.55
TPSA119.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.70
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide?
The IUPAC name of (2R,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide (CID 53232719) is (2R,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide.
What is the SMILES notation for (2R,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide?
The canonical SMILES for (2R,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide is CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cccc(F)c2F)CC1(C)C)C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of (2R,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide?
The InChIKey is DENGEAFBHNXPLN-NKZXSGEPSA-N. The full InChI is InChI=1S/C30H44F2N4O4/c1-4-18(28(39)34-27-19-8-17-9-20(27)13-30(40,11-17)12-19)10-24(37)22(33)14-35-15-25(38)36(16-29(35,2)3)23-7-5-6-21(31)26(23)32/h5-7,17-20,22,24,27,37,40H,4,8-16,33H2,1-3H3,(H,34,39)/t17?,18-,19?,20?,22+,24+,27?,30?/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide?
(2R,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide has a molecular weight of 562.70 g/mol, XLogP of 2.55, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide is sourced from PubChem (CID 53232719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).