5-[(1-amino-4-carboxy-1-oxobutan-2-yl)amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid

C27H45N7O13 — CID 146484003

IUPAC5-[(1-amino-4-carboxy-1-oxobutan-2-yl)amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid
SMILESNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C27H45N7O13/c28-26(46)19(2-4-22(38)39)30-27(47)18(1-3-21(36)37)13-29-20(35)14-31-5-7-32(15-23(40)41)9-11-34(17-25(44)45)12-10-33(8-6-31)16-24(42)43/h18-19H,1-17H2,(H2,28,46)(H,29,35)(H,30,47)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)
InChIKeyLINIYHCVKYTCDF-UHFFFAOYSA-N
MW675.69 g/mol
LogP-4.11
Rot. Bonds19

About 5-[(1-amino-4-carboxy-1-oxobutan-2-yl)amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid

5-[(1-amino-4-carboxy-1-oxobutan-2-yl)amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid (PubChem CID 146484003) has the molecular formula C27H45N7O13 and a molecular weight of 675.69 g/mol. Its IUPAC name is 5-[(1-amino-4-carboxy-1-oxobutan-2-yl)amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name5-[(1-amino-4-carboxy-1-oxobutan-2-yl)amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid
PubChem CID146484003
Molecular FormulaC27H45N7O13
Molecular Weight675.69 g/mol
Exact Mass675.31
IUPAC Name5-[(1-amino-4-carboxy-1-oxobutan-2-yl)amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid
SMILESNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C27H45N7O13/c28-26(46)19(2-4-22(38)39)30-27(47)18(1-3-21(36)37)13-29-20(35)14-31-5-7-32(15-23(40)41)9-11-34(17-25(44)45)12-10-33(8-6-31)16-24(42)43/h18-19H,1-17H2,(H2,28,46)(H,29,35)(H,30,47)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)
InChIKeyLINIYHCVKYTCDF-UHFFFAOYSA-N
XLogP-4.11
TPSA300.75 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.69
LogP ≤ 5-4.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[4-[2-[(carbamoylamino)methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 141094929
2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-(4-aminobutoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170257166
(2S)-2-[[(1S)-5-[[8-[[5-[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126688611
2-[4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 134493029
5-[[1-[[(6S)-7-amino-6-[[2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-7-oxoheptyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid
CID 134493021
(4R,7S)-5-oxo-7-[2-[2-(3-oxobutoxy)ethoxy]ethylcarbamoyl]-4-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]propanoylamino]decanedioic acid
CID 167213275
2-[4,7-bis(carboxymethyl)-10-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 144632166
5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid
CID 170732658
2-[4,7-bis(carboxymethyl)-10-[2-(1,5-diaminopentan-3-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 24861333
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;gadolinium;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]hexadecanamide
CID 157358153
(4R)-5-amino-4-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoic acid
CID 18647841
(2S)-2-amino-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
CID 177035728

Frequently Asked Questions

What is the IUPAC name of 5-[(1-amino-4-carboxy-1-oxobutan-2-yl)amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid?
The IUPAC name of 5-[(1-amino-4-carboxy-1-oxobutan-2-yl)amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid (CID 146484003) is 5-[(1-amino-4-carboxy-1-oxobutan-2-yl)amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 5-[(1-amino-4-carboxy-1-oxobutan-2-yl)amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid?
The canonical SMILES for 5-[(1-amino-4-carboxy-1-oxobutan-2-yl)amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid is NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 5-[(1-amino-4-carboxy-1-oxobutan-2-yl)amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid?
The InChIKey is LINIYHCVKYTCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N7O13/c28-26(46)19(2-4-22(38)39)30-27(47)18(1-3-21(36)37)13-29-20(35)14-31-5-7-32(15-23(40)41)9-11-34(17-25(44)45)12-10-33(8-6-31)16-24(42)43/h18-19H,1-17H2,(H2,28,46)(H,29,35)(H,30,47)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45).
What are the key properties of 5-[(1-amino-4-carboxy-1-oxobutan-2-yl)amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid?
5-[(1-amino-4-carboxy-1-oxobutan-2-yl)amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid has a molecular weight of 675.69 g/mol, XLogP of -4.11, 19 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-amino-4-carboxy-1-oxobutan-2-yl)amino]-5-oxo-4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 146484003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).