(2S)-2-amino-5-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoic acid

C18H28N4O3 — CID 122177346

IUPAC(2S)-2-amino-5-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoic acid
SMILESCN1CCN(Cc2ccccc2CNC(=O)CC[C@H](N)C(=O)O)CC1
InChIInChI=1S/C18H28N4O3/c1-21-8-10-22(11-9-21)13-15-5-3-2-4-14(15)12-20-17(23)7-6-16(19)18(24)25/h2-5,16H,6-13,19H2,1H3,(H,20,23)(H,24,25)/t16-/m0/s1
InChIKeyGHRCEZHGPLGNMG-INIZCTEOSA-N
MW348.45 g/mol
LogP0.24
Rot. Bonds8

About (2S)-2-amino-5-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoic acid

(2S)-2-amino-5-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoic acid (PubChem CID 122177346) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is (2S)-2-amino-5-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoic acid
PubChem CID122177346
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name(2S)-2-amino-5-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoic acid
SMILESCN1CCN(Cc2ccccc2CNC(=O)CC[C@H](N)C(=O)O)CC1
InChIInChI=1S/C18H28N4O3/c1-21-8-10-22(11-9-21)13-15-5-3-2-4-14(15)12-20-17(23)7-6-16(19)18(24)25/h2-5,16H,6-13,19H2,1H3,(H,20,23)(H,24,25)/t16-/m0/s1
InChIKeyGHRCEZHGPLGNMG-INIZCTEOSA-N
XLogP0.24
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoic acid (CID 122177346) is (2S)-2-amino-5-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoic acid is CN1CCN(Cc2ccccc2CNC(=O)CC[C@H](N)C(=O)O)CC1.
What is the InChIKey of (2S)-2-amino-5-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoic acid?
The InChIKey is GHRCEZHGPLGNMG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-21-8-10-22(11-9-21)13-15-5-3-2-4-14(15)12-20-17(23)7-6-16(19)18(24)25/h2-5,16H,6-13,19H2,1H3,(H,20,23)(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoic acid has a molecular weight of 348.45 g/mol, XLogP of 0.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 122177346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).