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

C31H47ClN4O4 — CID 71660223

IUPAC(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-propan-2-ylhexanamide
SMILESCC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C31H47ClN4O4/c1-18(2)22(29(39)34-28-20-9-19-10-21(28)14-31(40,12-19)13-20)11-26(37)24(33)15-35-16-27(38)36(17-30(35,3)4)25-8-6-5-7-23(25)32/h5-8,18-22,24,26,28,37,40H,9-17,33H2,1-4H3,(H,34,39)/t19?,20-,21+,22-,24-,26-,28?,31?/m0/s1
InChIKeyACQUOAYRAUXOAO-ZSVPESSGSA-N
MW575.19 g/mol
LogP3.17
Rot. Bonds9

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

(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-propan-2-ylhexanamide (PubChem CID 71660223) has the molecular formula C31H47ClN4O4 and a molecular weight of 575.19 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-propan-2-ylhexanamide
PubChem CID71660223
Molecular FormulaC31H47ClN4O4
Molecular Weight575.19 g/mol
Exact Mass574.33
IUPAC Name(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-propan-2-ylhexanamide
SMILESCC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C31H47ClN4O4/c1-18(2)22(29(39)34-28-20-9-19-10-21(28)14-31(40,12-19)13-20)11-26(37)24(33)15-35-16-27(38)36(17-30(35,3)4)25-8-6-5-7-23(25)32/h5-8,18-22,24,26,28,37,40H,9-17,33H2,1-4H3,(H,34,39)/t19?,20-,21+,22-,24-,26-,28?,31?/m0/s1
InChIKeyACQUOAYRAUXOAO-ZSVPESSGSA-N
XLogP3.17
TPSA119.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.19
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-[(1S,3R)-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-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-propan-2-ylhexanamide (CID 71660223) is (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-propan-2-ylhexanamide is CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2.
What is the InChIKey of (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-propan-2-ylhexanamide?
The InChIKey is ACQUOAYRAUXOAO-ZSVPESSGSA-N. The full InChI is InChI=1S/C31H47ClN4O4/c1-18(2)22(29(39)34-28-20-9-19-10-21(28)14-31(40,12-19)13-20)11-26(37)24(33)15-35-16-27(38)36(17-30(35,3)4)25-8-6-5-7-23(25)32/h5-8,18-22,24,26,28,37,40H,9-17,33H2,1-4H3,(H,34,39)/t19?,20-,21+,22-,24-,26-,28?,31?/m0/s1.
What are the key properties of (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-propan-2-ylhexanamide?
(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-propan-2-ylhexanamide has a molecular weight of 575.19 g/mol, XLogP of 3.17, 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-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-propan-2-ylhexanamide is sourced from PubChem (CID 71660223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).