2-[2-[[5-amino-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[[2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(2-oxobutyl)amino]ethyl]amino]acetic acid

C30H47N11O8 — CID 58283813

IUPAC2-[2-[[5-amino-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[[2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(2-oxobutyl)amino]ethyl]amino]acetic acid
SMILESCCC(=O)CN(CCN(CCN(CC(=O)CC(Cc1cnc[nH]1)C(N)=O)CC(=O)NC)CC(=O)O)CC(=O)NC(Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C30H47N11O8/c1-3-23(42)13-40(16-27(45)38-25(30(32)49)10-22-12-35-19-37-22)6-4-39(17-28(46)47)5-7-41(15-26(44)33-2)14-24(43)9-20(29(31)48)8-21-11-34-18-36-21/h11-12,18-20,25H,3-10,13-17H2,1-2H3,(H2,31,48)(H2,32,49)(H,33,44)(H,34,36)(H,35,37)(H,38,45)(H,46,47)
InChIKeyICLQRCHDIGMTHB-UHFFFAOYSA-N
MW689.78 g/mol
LogP-3.34
Rot. Bonds26

About 2-[2-[[5-amino-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[[2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(2-oxobutyl)amino]ethyl]amino]acetic acid

2-[2-[[5-amino-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[[2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(2-oxobutyl)amino]ethyl]amino]acetic acid (PubChem CID 58283813) has the molecular formula C30H47N11O8 and a molecular weight of 689.78 g/mol. Its IUPAC name is 2-[2-[[5-amino-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[[2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(2-oxobutyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-amino-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[[2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(2-oxobutyl)amino]ethyl]amino]acetic acid
PubChem CID58283813
Molecular FormulaC30H47N11O8
Molecular Weight689.78 g/mol
Exact Mass689.36
IUPAC Name2-[2-[[5-amino-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[[2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(2-oxobutyl)amino]ethyl]amino]acetic acid
SMILESCCC(=O)CN(CCN(CCN(CC(=O)CC(Cc1cnc[nH]1)C(N)=O)CC(=O)NC)CC(=O)O)CC(=O)NC(Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C30H47N11O8/c1-3-23(42)13-40(16-27(45)38-25(30(32)49)10-22-12-35-19-37-22)6-4-39(17-28(46)47)5-7-41(15-26(44)33-2)14-24(43)9-20(29(31)48)8-21-11-34-18-36-21/h11-12,18-20,25H,3-10,13-17H2,1-2H3,(H2,31,48)(H2,32,49)(H,33,44)(H,34,36)(H,35,37)(H,38,45)(H,46,47)
InChIKeyICLQRCHDIGMTHB-UHFFFAOYSA-N
XLogP-3.34
TPSA282.90 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.78
LogP ≤ 5-3.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 2-[2-[[5-amino-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[[2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(2-oxobutyl)amino]ethyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid
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(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanamide
CID 92523863
2-[benzyl-[2-[[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid
CID 67421786
methyl 2-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate
CID 155139287
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 70890007
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide
CID 58213399
2-(3-aminopentanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 107864243
methyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 142231680
2-[2-[[2-[[(2S)-3-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 45107615
(2R)-2-(3-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894534
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870385

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-amino-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[[2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(2-oxobutyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[[5-amino-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[[2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(2-oxobutyl)amino]ethyl]amino]acetic acid (CID 58283813) is 2-[2-[[5-amino-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[[2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(2-oxobutyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[[5-amino-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[[2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(2-oxobutyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[[5-amino-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[[2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(2-oxobutyl)amino]ethyl]amino]acetic acid is CCC(=O)CN(CCN(CCN(CC(=O)CC(Cc1cnc[nH]1)C(N)=O)CC(=O)NC)CC(=O)O)CC(=O)NC(Cc1cnc[nH]1)C(N)=O.
What is the InChIKey of 2-[2-[[5-amino-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[[2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(2-oxobutyl)amino]ethyl]amino]acetic acid?
The InChIKey is ICLQRCHDIGMTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N11O8/c1-3-23(42)13-40(16-27(45)38-25(30(32)49)10-22-12-35-19-37-22)6-4-39(17-28(46)47)5-7-41(15-26(44)33-2)14-24(43)9-20(29(31)48)8-21-11-34-18-36-21/h11-12,18-20,25H,3-10,13-17H2,1-2H3,(H2,31,48)(H2,32,49)(H,33,44)(H,34,36)(H,35,37)(H,38,45)(H,46,47).
What are the key properties of 2-[2-[[5-amino-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[[2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(2-oxobutyl)amino]ethyl]amino]acetic acid?
2-[2-[[5-amino-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[[2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(2-oxobutyl)amino]ethyl]amino]acetic acid has a molecular weight of 689.78 g/mol, XLogP of -3.34, 26 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-amino-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[[2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(2-oxobutyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 58283813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).