3-[(2S)-4-(carboxymethyl)-1-[2-[[4-[2-(dimethylamino)ethyl]benzoyl]amino]acetyl]-3-oxopiperazin-2-yl]propanoic acid

C22H30N4O7 — CID 10528032

IUPAC3-[(2S)-4-(carboxymethyl)-1-[2-[[4-[2-(dimethylamino)ethyl]benzoyl]amino]acetyl]-3-oxopiperazin-2-yl]propanoic acid
SMILESCN(C)CCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCC(=O)O)cc1
InChIInChI=1S/C22H30N4O7/c1-24(2)10-9-15-3-5-16(6-4-15)21(32)23-13-18(27)26-12-11-25(14-20(30)31)22(33)17(26)7-8-19(28)29/h3-6,17H,7-14H2,1-2H3,(H,23,32)(H,28,29)(H,30,31)/t17-/m0/s1
InChIKeyRLRVAHVRDIDRIV-KRWDZBQOSA-N
MW462.50 g/mol
LogP-0.49
Rot. Bonds11

About 3-[(2S)-4-(carboxymethyl)-1-[2-[[4-[2-(dimethylamino)ethyl]benzoyl]amino]acetyl]-3-oxopiperazin-2-yl]propanoic acid

3-[(2S)-4-(carboxymethyl)-1-[2-[[4-[2-(dimethylamino)ethyl]benzoyl]amino]acetyl]-3-oxopiperazin-2-yl]propanoic acid (PubChem CID 10528032) has the molecular formula C22H30N4O7 and a molecular weight of 462.50 g/mol. Its IUPAC name is 3-[(2S)-4-(carboxymethyl)-1-[2-[[4-[2-(dimethylamino)ethyl]benzoyl]amino]acetyl]-3-oxopiperazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-4-(carboxymethyl)-1-[2-[[4-[2-(dimethylamino)ethyl]benzoyl]amino]acetyl]-3-oxopiperazin-2-yl]propanoic acid
PubChem CID10528032
Molecular FormulaC22H30N4O7
Molecular Weight462.50 g/mol
Exact Mass462.21
IUPAC Name3-[(2S)-4-(carboxymethyl)-1-[2-[[4-[2-(dimethylamino)ethyl]benzoyl]amino]acetyl]-3-oxopiperazin-2-yl]propanoic acid
SMILESCN(C)CCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCC(=O)O)cc1
InChIInChI=1S/C22H30N4O7/c1-24(2)10-9-15-3-5-16(6-4-15)21(32)23-13-18(27)26-12-11-25(14-20(30)31)22(33)17(26)7-8-19(28)29/h3-6,17H,7-14H2,1-2H3,(H,23,32)(H,28,29)(H,30,31)/t17-/m0/s1
InChIKeyRLRVAHVRDIDRIV-KRWDZBQOSA-N
XLogP-0.49
TPSA147.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
CID 67707324
2-[(3S)-3-(aminomethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride
CID 70047796
2-[(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-4-[2-[(4-carbamoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
CID 10962793
2-[(3S)-4-[4-[2-[(2-aminoacetyl)amino]ethyl]benzoyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid
CID 54499773
2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
CID 10962809
2-[(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-4-[2-[[4-(N'-methoxycarbonylcarbamimidoyl)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
CID 70048096
2-[3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
CID 57017027
2-[3-(3-aminopropyl)-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
CID 22435562
2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(2-methoxy-2-oxoethyl)-3-oxopiperazin-2-yl]acetic acid
CID 10670418
2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid
CID 54031954
2-[3-butan-2-yl-4-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
CID 19094636
2-[4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride
CID 70043918

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-(carboxymethyl)-1-[2-[[4-[2-(dimethylamino)ethyl]benzoyl]amino]acetyl]-3-oxopiperazin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-4-(carboxymethyl)-1-[2-[[4-[2-(dimethylamino)ethyl]benzoyl]amino]acetyl]-3-oxopiperazin-2-yl]propanoic acid (CID 10528032) is 3-[(2S)-4-(carboxymethyl)-1-[2-[[4-[2-(dimethylamino)ethyl]benzoyl]amino]acetyl]-3-oxopiperazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-4-(carboxymethyl)-1-[2-[[4-[2-(dimethylamino)ethyl]benzoyl]amino]acetyl]-3-oxopiperazin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-4-(carboxymethyl)-1-[2-[[4-[2-(dimethylamino)ethyl]benzoyl]amino]acetyl]-3-oxopiperazin-2-yl]propanoic acid is CN(C)CCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCC(=O)O)cc1.
What is the InChIKey of 3-[(2S)-4-(carboxymethyl)-1-[2-[[4-[2-(dimethylamino)ethyl]benzoyl]amino]acetyl]-3-oxopiperazin-2-yl]propanoic acid?
The InChIKey is RLRVAHVRDIDRIV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N4O7/c1-24(2)10-9-15-3-5-16(6-4-15)21(32)23-13-18(27)26-12-11-25(14-20(30)31)22(33)17(26)7-8-19(28)29/h3-6,17H,7-14H2,1-2H3,(H,23,32)(H,28,29)(H,30,31)/t17-/m0/s1.
What are the key properties of 3-[(2S)-4-(carboxymethyl)-1-[2-[[4-[2-(dimethylamino)ethyl]benzoyl]amino]acetyl]-3-oxopiperazin-2-yl]propanoic acid?
3-[(2S)-4-(carboxymethyl)-1-[2-[[4-[2-(dimethylamino)ethyl]benzoyl]amino]acetyl]-3-oxopiperazin-2-yl]propanoic acid has a molecular weight of 462.50 g/mol, XLogP of -0.49, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-(carboxymethyl)-1-[2-[[4-[2-(dimethylamino)ethyl]benzoyl]amino]acetyl]-3-oxopiperazin-2-yl]propanoic acid is sourced from PubChem (CID 10528032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).