pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]piperidin-1-yl]pentanoate

C26H48N4O4 — CID 59967411

IUPACpentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]piperidin-1-yl]pentanoate
SMILESCCC(CC)OC(=O)[C@H](C(C)CC)N1CC(C)C[C@@H](NC(=O)[C@H](CC)N2CCN(C)CC2=O)C1
InChIInChI=1S/C26H48N4O4/c1-8-19(6)24(26(33)34-21(9-2)10-3)29-15-18(5)14-20(16-29)27-25(32)22(11-4)30-13-12-28(7)17-23(30)31/h18-22,24H,8-17H2,1-7H3,(H,27,32)/t18?,19?,20-,22+,24+/m1/s1
InChIKeyBMLUXFCIWIBBRN-RAQCTSHFSA-N
MW480.69 g/mol
LogP2.51
Rot. Bonds11

About pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]piperidin-1-yl]pentanoate

pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]piperidin-1-yl]pentanoate (PubChem CID 59967411) has the molecular formula C26H48N4O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]piperidin-1-yl]pentanoate.

Molecular Properties

Compound Namepentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]piperidin-1-yl]pentanoate
PubChem CID59967411
Molecular FormulaC26H48N4O4
Molecular Weight480.69 g/mol
Exact Mass480.37
IUPAC Namepentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]piperidin-1-yl]pentanoate
SMILESCCC(CC)OC(=O)[C@H](C(C)CC)N1CC(C)C[C@@H](NC(=O)[C@H](CC)N2CCN(C)CC2=O)C1
InChIInChI=1S/C26H48N4O4/c1-8-19(6)24(26(33)34-21(9-2)10-3)29-15-18(5)14-20(16-29)27-25(32)22(11-4)30-13-12-28(7)17-23(30)31/h18-22,24H,8-17H2,1-7H3,(H,27,32)/t18?,19?,20-,22+,24+/m1/s1
InChIKeyBMLUXFCIWIBBRN-RAQCTSHFSA-N
XLogP2.51
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.69
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]piperidin-1-yl]pentanoate?
The IUPAC name of pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]piperidin-1-yl]pentanoate (CID 59967411) is pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]piperidin-1-yl]pentanoate.
What is the SMILES notation for pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]piperidin-1-yl]pentanoate?
The canonical SMILES for pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]piperidin-1-yl]pentanoate is CCC(CC)OC(=O)[C@H](C(C)CC)N1CC(C)C[C@@H](NC(=O)[C@H](CC)N2CCN(C)CC2=O)C1.
What is the InChIKey of pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]piperidin-1-yl]pentanoate?
The InChIKey is BMLUXFCIWIBBRN-RAQCTSHFSA-N. The full InChI is InChI=1S/C26H48N4O4/c1-8-19(6)24(26(33)34-21(9-2)10-3)29-15-18(5)14-20(16-29)27-25(32)22(11-4)30-13-12-28(7)17-23(30)31/h18-22,24H,8-17H2,1-7H3,(H,27,32)/t18?,19?,20-,22+,24+/m1/s1.
What are the key properties of pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]piperidin-1-yl]pentanoate?
pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]piperidin-1-yl]pentanoate has a molecular weight of 480.69 g/mol, XLogP of 2.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]piperidin-1-yl]pentanoate is sourced from PubChem (CID 59967411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).