2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]acetic acid

C20H26N4O7 — CID 10670464

IUPAC2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]acetic acid
SMILESCOC(=O)C[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(CCN)cc1
InChIInChI=1S/C20H26N4O7/c1-31-18(28)10-15-20(30)23(12-17(26)27)8-9-24(15)16(25)11-22-19(29)14-4-2-13(3-5-14)6-7-21/h2-5,15H,6-12,21H2,1H3,(H,22,29)(H,26,27)/t15-/m0/s1
InChIKeyAUTYMDYSWZPNAO-HNNXBMFYSA-N
MW434.45 g/mol
LogP-1.40
Rot. Bonds9

About 2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]acetic acid

2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]acetic acid (PubChem CID 10670464) has the molecular formula C20H26N4O7 and a molecular weight of 434.45 g/mol. Its IUPAC name is 2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]acetic acid
PubChem CID10670464
Molecular FormulaC20H26N4O7
Molecular Weight434.45 g/mol
Exact Mass434.18
IUPAC Name2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]acetic acid
SMILESCOC(=O)C[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(CCN)cc1
InChIInChI=1S/C20H26N4O7/c1-31-18(28)10-15-20(30)23(12-17(26)27)8-9-24(15)16(25)11-22-19(29)14-4-2-13(3-5-14)6-7-21/h2-5,15H,6-12,21H2,1H3,(H,22,29)(H,26,27)/t15-/m0/s1
InChIKeyAUTYMDYSWZPNAO-HNNXBMFYSA-N
XLogP-1.40
TPSA159.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]acetic acid (CID 10670464) is 2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]acetic acid is COC(=O)C[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(CCN)cc1.
What is the InChIKey of 2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is AUTYMDYSWZPNAO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N4O7/c1-31-18(28)10-15-20(30)23(12-17(26)27)8-9-24(15)16(25)11-22-19(29)14-4-2-13(3-5-14)6-7-21/h2-5,15H,6-12,21H2,1H3,(H,22,29)(H,26,27)/t15-/m0/s1.
What are the key properties of 2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]acetic acid?
2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 434.45 g/mol, XLogP of -1.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 10670464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).