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

C31H46F2N4O4 — CID 53232501

IUPAC(2S,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide
SMILESCC(C)[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/C31H46F2N4O4/c1-17(2)21(29(40)35-28-19-8-18-9-20(28)13-31(41,11-18)12-19)10-25(38)23(34)14-36-15-26(39)37(16-30(36,3)4)24-7-5-6-22(32)27(24)33/h5-7,17-21,23,25,28,38,41H,8-16,34H2,1-4H3,(H,35,40)/t18?,19?,20?,21-,23-,25-,28?,31?/m0/s1
InChIKeyRLALWUFTJLZWJL-RIBPVIKJSA-N
MW576.73 g/mol
LogP2.80
Rot. Bonds9

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

(2S,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide (PubChem CID 53232501) has the molecular formula C31H46F2N4O4 and a molecular weight of 576.73 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide
PubChem CID53232501
Molecular FormulaC31H46F2N4O4
Molecular Weight576.73 g/mol
Exact Mass576.35
IUPAC Name(2S,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide
SMILESCC(C)[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/C31H46F2N4O4/c1-17(2)21(29(40)35-28-19-8-18-9-20(28)13-31(41,11-18)12-19)10-25(38)23(34)14-36-15-26(39)37(16-30(36,3)4)24-7-5-6-22(32)27(24)33/h5-7,17-21,23,25,28,38,41H,8-16,34H2,1-4H3,(H,35,40)/t18?,19?,20?,21-,23-,25-,28?,31?/m0/s1
InChIKeyRLALWUFTJLZWJL-RIBPVIKJSA-N
XLogP2.80
TPSA119.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.73
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide (CID 53232501) is (2S,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide is CC(C)[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 (2S,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide?
The InChIKey is RLALWUFTJLZWJL-RIBPVIKJSA-N. The full InChI is InChI=1S/C31H46F2N4O4/c1-17(2)21(29(40)35-28-19-8-18-9-20(28)13-31(41,11-18)12-19)10-25(38)23(34)14-36-15-26(39)37(16-30(36,3)4)24-7-5-6-22(32)27(24)33/h5-7,17-21,23,25,28,38,41H,8-16,34H2,1-4H3,(H,35,40)/t18?,19?,20?,21-,23-,25-,28?,31?/m0/s1.
What are the key properties of (2S,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide?
(2S,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide has a molecular weight of 576.73 g/mol, XLogP of 2.80, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide is sourced from PubChem (CID 53232501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).