5-[[2-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-benzyl-6-hydroxy-4-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C49H73N11O18 — CID 58232698

IUPAC5-[[2-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-benzyl-6-hydroxy-4-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@@H](Cc1ccccc1)C(=O)NC(CO)C(=O)NCCCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C49H73N11O18/c1-30(54-47(75)35(50)22-41(65)66)39(63)20-33(19-34-23-51-29-53-34)46(74)55-36(27-61)40(64)21-32(18-31-6-3-2-4-7-31)45(73)56-37(28-62)48(76)52-9-5-8-38(49(77)78)60-16-14-58(25-43(69)70)12-10-57(24-42(67)68)11-13-59(15-17-60)26-44(71)72/h2-4,6-7,23,29-30,32-33,35-38,61-62H,5,8-22,24-28,50H2,1H3,(H,51,53)(H,52,76)(H,54,75)(H,55,74)(H,56,73)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,77,78)/t30-,32+,33+,35-,36-,37?,38?/m0/s1
InChIKeyYLEZBQCMCHSCRG-JNAQUCNCSA-N
MW1104.18 g/mol
LogP-4.57
Rot. Bonds33

About 5-[[2-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-benzyl-6-hydroxy-4-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

5-[[2-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-benzyl-6-hydroxy-4-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 58232698) has the molecular formula C49H73N11O18 and a molecular weight of 1104.18 g/mol. Its IUPAC name is 5-[[2-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-benzyl-6-hydroxy-4-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[[2-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-benzyl-6-hydroxy-4-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
PubChem CID58232698
Molecular FormulaC49H73N11O18
Molecular Weight1104.18 g/mol
Exact Mass1103.51
IUPAC Name5-[[2-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-benzyl-6-hydroxy-4-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@@H](Cc1ccccc1)C(=O)NC(CO)C(=O)NCCCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C49H73N11O18/c1-30(54-47(75)35(50)22-41(65)66)39(63)20-33(19-34-23-51-29-53-34)46(74)55-36(27-61)40(64)21-32(18-31-6-3-2-4-7-31)45(73)56-37(28-62)48(76)52-9-5-8-38(49(77)78)60-16-14-58(25-43(69)70)12-10-57(24-42(67)68)11-13-59(15-17-60)26-44(71)72/h2-4,6-7,23,29-30,32-33,35-38,61-62H,5,8-22,24-28,50H2,1H3,(H,51,53)(H,52,76)(H,54,75)(H,55,74)(H,56,73)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,77,78)/t30-,32+,33+,35-,36-,37?,38?/m0/s1
InChIKeyYLEZBQCMCHSCRG-JNAQUCNCSA-N
XLogP-4.57
TPSA445.16 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds33
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.18
LogP ≤ 5-4.57
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 5-[[2-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-benzyl-6-hydroxy-4-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid with MolForge

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Related Compounds

(3S)-3-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]carbamoyl]-5-oxo-6-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 58232801
(3S)-3-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]carbamoyl]-8-[[2-[[4-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5-oxooctanoic acid
CID 58232713
(3S)-3-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]carbamoyl]-6-[[4-[3-carboxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]phenyl]carbamothioylamino]-5-oxohexanoic acid
CID 58232702
5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 59359603
gallium;2-[4-[(6S)-7-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]amino]-1-carboxy-6-(carboxymethyl)-4,7-dioxoheptyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;dihydroxide
CID 158265132
(3S)-3-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]carbamoyl]-5-oxo-6-[[4-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]carbamothioylamino]hexanoic acid
CID 58232904
(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
gallium 2-[4-[[4-[2-[2-[(4S)-5-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]amino]-4-(carboxymethyl)-2,5-dioxopentoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 158165944
(3S)-3-amino-4-[[(2S,3R)-1-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 10464112
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18252497
(3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid
CID 67112441
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]butanedioic acid
CID 25081133

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-benzyl-6-hydroxy-4-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The IUPAC name of 5-[[2-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-benzyl-6-hydroxy-4-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 58232698) is 5-[[2-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-benzyl-6-hydroxy-4-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.
What is the SMILES notation for 5-[[2-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-benzyl-6-hydroxy-4-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The canonical SMILES for 5-[[2-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-benzyl-6-hydroxy-4-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@@H](Cc1ccccc1)C(=O)NC(CO)C(=O)NCCCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 5-[[2-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-benzyl-6-hydroxy-4-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The InChIKey is YLEZBQCMCHSCRG-JNAQUCNCSA-N. The full InChI is InChI=1S/C49H73N11O18/c1-30(54-47(75)35(50)22-41(65)66)39(63)20-33(19-34-23-51-29-53-34)46(74)55-36(27-61)40(64)21-32(18-31-6-3-2-4-7-31)45(73)56-37(28-62)48(76)52-9-5-8-38(49(77)78)60-16-14-58(25-43(69)70)12-10-57(24-42(67)68)11-13-59(15-17-60)26-44(71)72/h2-4,6-7,23,29-30,32-33,35-38,61-62H,5,8-22,24-28,50H2,1H3,(H,51,53)(H,52,76)(H,54,75)(H,55,74)(H,56,73)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,77,78)/t30-,32+,33+,35-,36-,37?,38?/m0/s1.
What are the key properties of 5-[[2-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-benzyl-6-hydroxy-4-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
5-[[2-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-benzyl-6-hydroxy-4-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 1104.18 g/mol, XLogP of -4.57, 33 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-2-benzyl-6-hydroxy-4-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 58232698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).