(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-[4-(dimethylamino)benzoyl]-1-(morpholine-4-carbonyl)piperazine-2-carboxamide

C28H42N6O5 — CID 45361701

IUPAC(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-[4-(dimethylamino)benzoyl]-1-(morpholine-4-carbonyl)piperazine-2-carboxamide
SMILESCN(C)c1ccc(C(=O)N2CCN(C(=O)N3CCOCC3)[C@H](C(=O)N[C@@H](CC3CCCCC3)C(N)=O)C2)cc1
InChIInChI=1S/C28H42N6O5/c1-31(2)22-10-8-21(9-11-22)27(37)33-12-13-34(28(38)32-14-16-39-17-15-32)24(19-33)26(36)30-23(25(29)35)18-20-6-4-3-5-7-20/h8-11,20,23-24H,3-7,12-19H2,1-2H3,(H2,29,35)(H,30,36)/t23-,24-/m0/s1
InChIKeyCXDGNUOIYDUMCX-ZEQRLZLVSA-N
MW542.68 g/mol
LogP1.27
Rot. Bonds7

About (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-[4-(dimethylamino)benzoyl]-1-(morpholine-4-carbonyl)piperazine-2-carboxamide

(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-[4-(dimethylamino)benzoyl]-1-(morpholine-4-carbonyl)piperazine-2-carboxamide (PubChem CID 45361701) has the molecular formula C28H42N6O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-[4-(dimethylamino)benzoyl]-1-(morpholine-4-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-[4-(dimethylamino)benzoyl]-1-(morpholine-4-carbonyl)piperazine-2-carboxamide
PubChem CID45361701
Molecular FormulaC28H42N6O5
Molecular Weight542.68 g/mol
Exact Mass542.32
IUPAC Name(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-[4-(dimethylamino)benzoyl]-1-(morpholine-4-carbonyl)piperazine-2-carboxamide
SMILESCN(C)c1ccc(C(=O)N2CCN(C(=O)N3CCOCC3)[C@H](C(=O)N[C@@H](CC3CCCCC3)C(N)=O)C2)cc1
InChIInChI=1S/C28H42N6O5/c1-31(2)22-10-8-21(9-11-22)27(37)33-12-13-34(28(38)32-14-16-39-17-15-32)24(19-33)26(36)30-23(25(29)35)18-20-6-4-3-5-7-20/h8-11,20,23-24H,3-7,12-19H2,1-2H3,(H2,29,35)(H,30,36)/t23-,24-/m0/s1
InChIKeyCXDGNUOIYDUMCX-ZEQRLZLVSA-N
XLogP1.27
TPSA128.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-[4-(dimethylamino)benzoyl]-1-(morpholine-4-carbonyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-[4-(dimethylamino)benzoyl]-1-(morpholine-4-carbonyl)piperazine-2-carboxamide (CID 45361701) is (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-[4-(dimethylamino)benzoyl]-1-(morpholine-4-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-[4-(dimethylamino)benzoyl]-1-(morpholine-4-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-[4-(dimethylamino)benzoyl]-1-(morpholine-4-carbonyl)piperazine-2-carboxamide is CN(C)c1ccc(C(=O)N2CCN(C(=O)N3CCOCC3)[C@H](C(=O)N[C@@H](CC3CCCCC3)C(N)=O)C2)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-[4-(dimethylamino)benzoyl]-1-(morpholine-4-carbonyl)piperazine-2-carboxamide?
The InChIKey is CXDGNUOIYDUMCX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H42N6O5/c1-31(2)22-10-8-21(9-11-22)27(37)33-12-13-34(28(38)32-14-16-39-17-15-32)24(19-33)26(36)30-23(25(29)35)18-20-6-4-3-5-7-20/h8-11,20,23-24H,3-7,12-19H2,1-2H3,(H2,29,35)(H,30,36)/t23-,24-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-[4-(dimethylamino)benzoyl]-1-(morpholine-4-carbonyl)piperazine-2-carboxamide?
(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-[4-(dimethylamino)benzoyl]-1-(morpholine-4-carbonyl)piperazine-2-carboxamide has a molecular weight of 542.68 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-[4-(dimethylamino)benzoyl]-1-(morpholine-4-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 45361701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).