2-[[1-carboxy-5-[[2-[[4-[[[6-(methylamino)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C56H85N11O17 — CID 138664708

IUPAC2-[[1-carboxy-5-[[2-[[4-[[[6-(methylamino)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESCNCCCCC(NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCC1CCC(C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC1
InChIInChI=1S/C56H85N11O17/c1-57-20-6-4-10-42(60-46(68)33-64-22-24-65(34-48(71)72)26-28-67(36-50(75)76)29-27-66(25-23-64)35-49(73)74)52(78)59-32-37-12-16-40(17-13-37)51(77)61-45(31-38-14-15-39-8-2-3-9-41(39)30-38)53(79)58-21-7-5-11-43(54(80)81)62-56(84)63-44(55(82)83)18-19-47(69)70/h2-3,8-9,14-15,30,37,40,42-45,57H,4-7,10-13,16-29,31-36H2,1H3,(H,58,79)(H,59,78)(H,60,68)(H,61,77)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,80,81)(H,82,83)(H2,62,63,84)
InChIKeyYFJBDUPXJDFGJX-UHFFFAOYSA-N
MW1184.36 g/mol
LogP-0.50
Rot. Bonds34

About 2-[[1-carboxy-5-[[2-[[4-[[[6-(methylamino)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-[[2-[[4-[[[6-(methylamino)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 138664708) has the molecular formula C56H85N11O17 and a molecular weight of 1184.36 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[[2-[[4-[[[6-(methylamino)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-carboxy-5-[[2-[[4-[[[6-(methylamino)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID138664708
Molecular FormulaC56H85N11O17
Molecular Weight1184.36 g/mol
Exact Mass1183.61
IUPAC Name2-[[1-carboxy-5-[[2-[[4-[[[6-(methylamino)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESCNCCCCC(NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCC1CCC(C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC1
InChIInChI=1S/C56H85N11O17/c1-57-20-6-4-10-42(60-46(68)33-64-22-24-65(34-48(71)72)26-28-67(36-50(75)76)29-27-66(25-23-64)35-49(73)74)52(78)59-32-37-12-16-40(17-13-37)51(77)61-45(31-38-14-15-39-8-2-3-9-41(39)30-38)53(79)58-21-7-5-11-43(54(80)81)62-56(84)63-44(55(82)83)18-19-47(69)70/h2-3,8-9,14-15,30,37,40,42-45,57H,4-7,10-13,16-29,31-36H2,1H3,(H,58,79)(H,59,78)(H,60,68)(H,61,77)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,80,81)(H,82,83)(H2,62,63,84)
InChIKeyYFJBDUPXJDFGJX-UHFFFAOYSA-N
XLogP-0.50
TPSA406.32 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.36
LogP ≤ 5-0.50
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[[1-carboxy-5-[[2-[[4-[[[6-(methylamino)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-5-[[2-[[4-[[[(2S)-2-[(6-amino-6-oxohexanoyl)amino]-6-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 175947484
2-[[[1-carboxy-5-[[2-[[4-[[[6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]methylamino]pentanedioic acid
CID 162704068
CID 164793588
CID 164793588
(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-3-quinolin-7-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 175744700
(2S)-2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[4-[(3-sulfanylpropanoylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 139447405
(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[1-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]piperidine-4-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 175635217
(2S)-2-[[(1R)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 165381838
(2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 138911307
2-[[1-carboxy-5-[[4-[4-[[[6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 163819614
(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[(4S)-4-carboxy-4-[7-[(1R)-1-carboxy-4-[[(1S)-1-carboxy-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentyl]amino]-4-oxobutyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 171365695
2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 123263925
(2S)-2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[4,7-bis(carboxymethyl)-10-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 163774661

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-5-[[2-[[4-[[[6-(methylamino)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[1-carboxy-5-[[2-[[4-[[[6-(methylamino)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 138664708) is 2-[[1-carboxy-5-[[2-[[4-[[[6-(methylamino)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[1-carboxy-5-[[2-[[4-[[[6-(methylamino)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[1-carboxy-5-[[2-[[4-[[[6-(methylamino)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is CNCCCCC(NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCC1CCC(C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC1.
What is the InChIKey of 2-[[1-carboxy-5-[[2-[[4-[[[6-(methylamino)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is YFJBDUPXJDFGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H85N11O17/c1-57-20-6-4-10-42(60-46(68)33-64-22-24-65(34-48(71)72)26-28-67(36-50(75)76)29-27-66(25-23-64)35-49(73)74)52(78)59-32-37-12-16-40(17-13-37)51(77)61-45(31-38-14-15-39-8-2-3-9-41(39)30-38)53(79)58-21-7-5-11-43(54(80)81)62-56(84)63-44(55(82)83)18-19-47(69)70/h2-3,8-9,14-15,30,37,40,42-45,57H,4-7,10-13,16-29,31-36H2,1H3,(H,58,79)(H,59,78)(H,60,68)(H,61,77)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,80,81)(H,82,83)(H2,62,63,84).
What are the key properties of 2-[[1-carboxy-5-[[2-[[4-[[[6-(methylamino)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
2-[[1-carboxy-5-[[2-[[4-[[[6-(methylamino)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1184.36 g/mol, XLogP of -0.50, 34 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-5-[[2-[[4-[[[6-(methylamino)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 138664708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).