(2R)-2-[[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentoxy]phenyl]methyl]-4-oxo-5-[[6-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]pentanoic acid

C42H58N6O15 — CID 165031246

IUPAC(2R)-2-[[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentoxy]phenyl]methyl]-4-oxo-5-[[6-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]pentanoic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)CCCCC(=O)NCC(=O)C[C@@H](Cc2ccc(OCC(=O)CCCN3C(=O)C=CC3=O)cc2)C(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C42H58N6O15/c49-32(25-44-14-16-45(26-39(55)56)18-20-47(28-41(59)60)21-19-46(17-15-44)27-40(57)58)4-1-2-6-36(52)43-24-34(51)23-31(42(61)62)22-30-7-9-35(10-8-30)63-29-33(50)5-3-13-48-37(53)11-12-38(48)54/h7-12,31H,1-6,13-29H2,(H,43,52)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/t31-/m1/s1
InChIKeyHJHDLTBRVCWWBR-WJOKGBTCSA-N
MW886.95 g/mol
LogP-0.74
Rot. Bonds27

About (2R)-2-[[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentoxy]phenyl]methyl]-4-oxo-5-[[6-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]pentanoic acid

(2R)-2-[[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentoxy]phenyl]methyl]-4-oxo-5-[[6-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]pentanoic acid (PubChem CID 165031246) has the molecular formula C42H58N6O15 and a molecular weight of 886.95 g/mol. Its IUPAC name is (2R)-2-[[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentoxy]phenyl]methyl]-4-oxo-5-[[6-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentoxy]phenyl]methyl]-4-oxo-5-[[6-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]pentanoic acid
PubChem CID165031246
Molecular FormulaC42H58N6O15
Molecular Weight886.95 g/mol
Exact Mass886.40
IUPAC Name(2R)-2-[[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentoxy]phenyl]methyl]-4-oxo-5-[[6-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]pentanoic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)CCCCC(=O)NCC(=O)C[C@@H](Cc2ccc(OCC(=O)CCCN3C(=O)C=CC3=O)cc2)C(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C42H58N6O15/c49-32(25-44-14-16-45(26-39(55)56)18-20-47(28-41(59)60)21-19-46(17-15-44)27-40(57)58)4-1-2-6-36(52)43-24-34(51)23-31(42(61)62)22-30-7-9-35(10-8-30)63-29-33(50)5-3-13-48-37(53)11-12-38(48)54/h7-12,31H,1-6,13-29H2,(H,43,52)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/t31-/m1/s1
InChIKeyHJHDLTBRVCWWBR-WJOKGBTCSA-N
XLogP-0.74
TPSA289.08 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.95
LogP ≤ 5-0.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2R)-2-[[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentoxy]phenyl]methyl]-4-oxo-5-[[6-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]pentanoic acid with MolForge

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-[2-[[(4R)-5-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
CID 165030826
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]hexanoic acid
CID 164992433
(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-4-[2-fluoro-5-[3-oxo-4-[2-[2-[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]ethoxy]butyl]phenyl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]hexanoic acid
CID 165093365
2-amino-3-phenylpropanoic acid;2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetic acid
CID 175419965
2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 155892806
2-[[[2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 175012234
(2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 68984781
(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[2-oxo-3-[[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]propyl]hexanoic acid;gadolinium
CID 164999080
2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]acetic acid
CID 167073101
(2R)-2-cyclopropyl-2-[[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 170120296
tert-butyl N-[2-[[(5S)-5-[[(2R)-2-benzyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]ethyl]-N-methylcarbamate
CID 158516121
5-[[2-[[(2S)-3-[4-[2-[[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]-1-[[2-(diphosphonomethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 155243764

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentoxy]phenyl]methyl]-4-oxo-5-[[6-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]pentanoic acid?
The IUPAC name of (2R)-2-[[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentoxy]phenyl]methyl]-4-oxo-5-[[6-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]pentanoic acid (CID 165031246) is (2R)-2-[[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentoxy]phenyl]methyl]-4-oxo-5-[[6-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-2-[[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentoxy]phenyl]methyl]-4-oxo-5-[[6-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]pentanoic acid?
The canonical SMILES for (2R)-2-[[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentoxy]phenyl]methyl]-4-oxo-5-[[6-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]pentanoic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)CCCCC(=O)NCC(=O)C[C@@H](Cc2ccc(OCC(=O)CCCN3C(=O)C=CC3=O)cc2)C(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of (2R)-2-[[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentoxy]phenyl]methyl]-4-oxo-5-[[6-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]pentanoic acid?
The InChIKey is HJHDLTBRVCWWBR-WJOKGBTCSA-N. The full InChI is InChI=1S/C42H58N6O15/c49-32(25-44-14-16-45(26-39(55)56)18-20-47(28-41(59)60)21-19-46(17-15-44)27-40(57)58)4-1-2-6-36(52)43-24-34(51)23-31(42(61)62)22-30-7-9-35(10-8-30)63-29-33(50)5-3-13-48-37(53)11-12-38(48)54/h7-12,31H,1-6,13-29H2,(H,43,52)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/t31-/m1/s1.
What are the key properties of (2R)-2-[[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentoxy]phenyl]methyl]-4-oxo-5-[[6-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]pentanoic acid?
(2R)-2-[[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentoxy]phenyl]methyl]-4-oxo-5-[[6-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]pentanoic acid has a molecular weight of 886.95 g/mol, XLogP of -0.74, 27 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentoxy]phenyl]methyl]-4-oxo-5-[[6-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]pentanoic acid is sourced from PubChem (CID 165031246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).