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

C48H72N10O21P2 — CID 155243764

IUPAC5-[[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
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](NC(=O)CNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCC(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIInChI=1S/C48H72N10O21P2/c1-2-3-15-49-45(69)35(24-32-7-5-4-6-8-32)53-41(62)31-79-34-11-9-33(10-12-34)25-36(46(70)51-27-40(61)54-48(80(73,74)75)81(76,77)78)52-39(60)26-50-38(59)14-13-37(47(71)72)58-22-20-56(29-43(65)66)18-16-55(28-42(63)64)17-19-57(21-23-58)30-44(67)68/h4-12,35-37,48H,2-3,13-31H2,1H3,(H,49,69)(H,50,59)(H,51,70)(H,52,60)(H,53,62)(H,54,61)(H,63,64)(H,65,66)(H,67,68)(H,71,72)(H2,73,74,75)(H2,76,77,78)/t35-,36-,37?/m0/s1
InChIKeyVTJZVNQNQLRLKI-JTTVYFNNSA-N
MW1187.10 g/mol
LogP-3.57
Rot. Bonds32

About 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

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 (PubChem CID 155243764) has the molecular formula C48H72N10O21P2 and a molecular weight of 1187.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID155243764
Molecular FormulaC48H72N10O21P2
Molecular Weight1187.10 g/mol
Exact Mass1186.43
IUPAC Name5-[[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
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](NC(=O)CNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCC(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIInChI=1S/C48H72N10O21P2/c1-2-3-15-49-45(69)35(24-32-7-5-4-6-8-32)53-41(62)31-79-34-11-9-33(10-12-34)25-36(46(70)51-27-40(61)54-48(80(73,74)75)81(76,77)78)52-39(60)26-50-38(59)14-13-37(47(71)72)58-22-20-56(29-43(65)66)18-16-55(28-42(63)64)17-19-57(21-23-58)30-44(67)68/h4-12,35-37,48H,2-3,13-31H2,1H3,(H,49,69)(H,50,59)(H,51,70)(H,52,60)(H,53,62)(H,54,61)(H,63,64)(H,65,66)(H,67,68)(H,71,72)(H2,73,74,75)(H2,76,77,78)/t35-,36-,37?/m0/s1
InChIKeyVTJZVNQNQLRLKI-JTTVYFNNSA-N
XLogP-3.57
TPSA461.05 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.10
LogP ≤ 5-3.57
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

6-[[8-(butylamino)-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]propanoyl]amino]hexanoic acid
CID 174308157
(2S)-2-[[(1S)-5-[6-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 171346062
(2R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-6-acetamido-1,1-dihydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 166945524
(2S)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 156517396
(2R)-6-acetamido-2-[[(2S,5R)-2-benzyl-5-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxohexanoyl]amino]hexanoic acid
CID 163933968
(2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 155139279
4-[[2-[[2-[[(2R)-2-[[2-[[2-(4-methylphenoxy)acetyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]butanoic acid
CID 143947163
2-[7-[1-carboxy-2-(4-ethoxyphenyl)ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 165174725
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid
CID 166544505
2-[4-[2-[[1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 102495502
5-[[(2R)-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-1-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 155139052
(2R)-6-acetamido-2-[[(2S,5R)-2-benzyl-5-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxohexanoyl]amino]hexanoic acid;(2S)-2-[[(1S)-1-carboxy-7-oxotetradecyl]carbamoylamino]pentanedioic acid
CID 163933967

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](NC(=O)CNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCC(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1.
What is the InChIKey of 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?
The InChIKey is VTJZVNQNQLRLKI-JTTVYFNNSA-N. The full InChI is InChI=1S/C48H72N10O21P2/c1-2-3-15-49-45(69)35(24-32-7-5-4-6-8-32)53-41(62)31-79-34-11-9-33(10-12-34)25-36(46(70)51-27-40(61)54-48(80(73,74)75)81(76,77)78)52-39(60)26-50-38(59)14-13-37(47(71)72)58-22-20-56(29-43(65)66)18-16-55(28-42(63)64)17-19-57(21-23-58)30-44(67)68/h4-12,35-37,48H,2-3,13-31H2,1H3,(H,49,69)(H,50,59)(H,51,70)(H,52,60)(H,53,62)(H,54,61)(H,63,64)(H,65,66)(H,67,68)(H,71,72)(H2,73,74,75)(H2,76,77,78)/t35-,36-,37?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1187.10 g/mol, XLogP of -3.57, 32 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155243764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).