2-[4-[2-[2-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C29H50N8O10S — CID 123282584

IUPAC2-[4-[2-[2-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNCCCCCNC(=O)CSc1cc(O)n(CCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1O
InChIInChI=1S/C29H50N8O10S/c30-4-2-1-3-5-31-24(39)21-48-22-16-25(40)37(29(22)47)7-6-32-23(38)17-33-8-10-34(18-26(41)42)12-14-36(20-28(45)46)15-13-35(11-9-33)19-27(43)44/h16,40,47H,1-15,17-21,30H2,(H,31,39)(H,32,38)(H,41,42)(H,43,44)(H,45,46)
InChIKeyMTJRFFYVHLWEEK-UHFFFAOYSA-N
MW702.83 g/mol
LogP-2.17
Rot. Bonds19

About 2-[4-[2-[2-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[2-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 123282584) has the molecular formula C29H50N8O10S and a molecular weight of 702.83 g/mol. Its IUPAC name is 2-[4-[2-[2-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[2-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID123282584
Molecular FormulaC29H50N8O10S
Molecular Weight702.83 g/mol
Exact Mass702.34
IUPAC Name2-[4-[2-[2-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNCCCCCNC(=O)CSc1cc(O)n(CCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1O
InChIInChI=1S/C29H50N8O10S/c30-4-2-1-3-5-31-24(39)21-48-22-16-25(40)37(29(22)47)7-6-32-23(38)17-33-8-10-34(18-26(41)42)12-14-36(20-28(45)46)15-13-35(11-9-33)19-27(43)44/h16,40,47H,1-15,17-21,30H2,(H,31,39)(H,32,38)(H,41,42)(H,43,44)(H,45,46)
InChIKeyMTJRFFYVHLWEEK-UHFFFAOYSA-N
XLogP-2.17
TPSA254.47 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.83
LogP ≤ 5-2.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[2-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

2-Amino-3-(2,5-dihydroxy-1-octylpyrrol-3-yl)sulfanylpropanoic acid
CID 53664987
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CID 57009433
2-[[2-[[2-[[2-[(2-Acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 57094660
2-Amino-5-[[1-(carboxymethylamino)-3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 57167259
2-amino-5-[[1-(carboxymethylamino)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 57255987
2-[[2-[1-[6-[[2-Amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid
CID 90695792
6-amino-N-[2-[2-[3-[[1-[[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-oxo-6-(propanoylamino)hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-2-(propanoylamino)hexanamide
CID 90698794
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide
CID 90780499
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(6-hydroxyhexyl)hexanamide
CID 90783319
2-aminooxy-N-[2-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)ethyl]acetamide
CID 90940309
N-[1-amino-6-[3-[3-(2,3-diamino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide
CID 90942628
2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide
CID 90953222

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[2-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 123282584) is 2-[4-[2-[2-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[2-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[2-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is NCCCCCNC(=O)CSc1cc(O)n(CCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1O.
What is the InChIKey of 2-[4-[2-[2-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is MTJRFFYVHLWEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N8O10S/c30-4-2-1-3-5-31-24(39)21-48-22-16-25(40)37(29(22)47)7-6-32-23(38)17-33-8-10-34(18-26(41)42)12-14-36(20-28(45)46)15-13-35(11-9-33)19-27(43)44/h16,40,47H,1-15,17-21,30H2,(H,31,39)(H,32,38)(H,41,42)(H,43,44)(H,45,46).
What are the key properties of 2-[4-[2-[2-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-[2-[2-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 702.83 g/mol, XLogP of -2.17, 19 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 123282584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).