5-[2-[2-[2-[[4-[(2S)-2-amino-2-carboxyethyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid

C31H48N6O12 — CID 177080599

IUPAC5-[2-[2-[2-[[4-[(2S)-2-amino-2-carboxyethyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
SMILESN[C@@H](Cc1ccc(CNC(=O)COCCOCCNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)O
InChIInChI=1S/C31H48N6O12/c32-24(30(44)45)17-22-1-3-23(4-2-22)18-34-27(39)21-49-16-15-48-14-7-33-26(38)6-5-25(31(46)47)37-12-10-35(19-28(40)41)8-9-36(11-13-37)20-29(42)43/h1-4,24-25H,5-21,32H2,(H,33,38)(H,34,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)/t24-,25?/m0/s1
InChIKeyKYHQCNIGMIXSIM-SKCDSABHSA-N
MW696.76 g/mol
LogP-2.27
Rot. Bonds22

About 5-[2-[2-[2-[[4-[(2S)-2-amino-2-carboxyethyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid

5-[2-[2-[2-[[4-[(2S)-2-amino-2-carboxyethyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid (PubChem CID 177080599) has the molecular formula C31H48N6O12 and a molecular weight of 696.76 g/mol. Its IUPAC name is 5-[2-[2-[2-[[4-[(2S)-2-amino-2-carboxyethyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-[2-[2-[[4-[(2S)-2-amino-2-carboxyethyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
PubChem CID177080599
Molecular FormulaC31H48N6O12
Molecular Weight696.76 g/mol
Exact Mass696.33
IUPAC Name5-[2-[2-[2-[[4-[(2S)-2-amino-2-carboxyethyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
SMILESN[C@@H](Cc1ccc(CNC(=O)COCCOCCNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)O
InChIInChI=1S/C31H48N6O12/c32-24(30(44)45)17-22-1-3-23(4-2-22)18-34-27(39)21-49-16-15-48-14-7-33-26(38)6-5-25(31(46)47)37-12-10-35(19-28(40)41)8-9-36(11-13-37)20-29(42)43/h1-4,24-25H,5-21,32H2,(H,33,38)(H,34,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)/t24-,25?/m0/s1
InChIKeyKYHQCNIGMIXSIM-SKCDSABHSA-N
XLogP-2.27
TPSA261.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.76
LogP ≤ 5-2.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[2-[2-[2-[[4-[(2S)-2-amino-2-carboxyethyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid with MolForge

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Related Compounds

5-oxo-5-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 171508424
(2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[4-[(2-oxoethylamino)methyl]phenyl]methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 142518794
5-[[(3S)-4-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylamino]-3-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 58991290
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177276686
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-(2-hydrazinylethylamino)-5-oxopentanoic acid
CID 164874681
2-[[2-[2-[2-[6-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
CID 134233231
2-[7-[1-carboxy-4-[2-[2-[2-[4-(4-iodophenyl)butanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4,10-bis(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
CID 155243894
2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-[3-[2-[2-[3-[(4-methylbenzoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
CID 163887584
5-[2-[bis[2-[(2-aminooxyacetyl)amino]ethyl]amino]ethylamino]-2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid
CID 166131965
(7R)-7-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylcarbamoyl]-9-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]nonanoic acid
CID 58991293
(2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 130250263
CID 73053592
CID 73053592

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[[4-[(2S)-2-amino-2-carboxyethyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[2-[2-[2-[[4-[(2S)-2-amino-2-carboxyethyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid (CID 177080599) is 5-[2-[2-[2-[[4-[(2S)-2-amino-2-carboxyethyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-[2-[2-[[4-[(2S)-2-amino-2-carboxyethyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-[2-[2-[[4-[(2S)-2-amino-2-carboxyethyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid is N[C@@H](Cc1ccc(CNC(=O)COCCOCCNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)O.
What is the InChIKey of 5-[2-[2-[2-[[4-[(2S)-2-amino-2-carboxyethyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid?
The InChIKey is KYHQCNIGMIXSIM-SKCDSABHSA-N. The full InChI is InChI=1S/C31H48N6O12/c32-24(30(44)45)17-22-1-3-23(4-2-22)18-34-27(39)21-49-16-15-48-14-7-33-26(38)6-5-25(31(46)47)37-12-10-35(19-28(40)41)8-9-36(11-13-37)20-29(42)43/h1-4,24-25H,5-21,32H2,(H,33,38)(H,34,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)/t24-,25?/m0/s1.
What are the key properties of 5-[2-[2-[2-[[4-[(2S)-2-amino-2-carboxyethyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid?
5-[2-[2-[2-[[4-[(2S)-2-amino-2-carboxyethyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid has a molecular weight of 696.76 g/mol, XLogP of -2.27, 22 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-[[4-[(2S)-2-amino-2-carboxyethyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 177080599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).