(2S)-2-[[2-[[2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]acetyl]amino]-1-carboxyethyl]carbamoylamino]hexanedioic acid

C51H70N10O17 — CID 164524890

IUPAC(2S)-2-[[2-[[2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]acetyl]amino]-1-carboxyethyl]carbamoylamino]hexanedioic acid
SMILESO=C(O)CCC[C@H](NC(=O)NC(CNC(=O)CNC(=O)[C@H](Cc1c2ccccc2cc2ccccc12)NC(=O)C1CCC(CNC(=O)CN(CCNCC(=O)O)CCN(CCNCC(=O)O)CC(=O)O)CC1)C(=O)O)C(=O)O
InChIInChI=1S/C51H70N10O17/c62-41(55-25-40(50(76)77)59-51(78)58-38(49(74)75)10-5-11-43(64)65)26-56-48(73)39(23-37-35-8-3-1-6-33(35)22-34-7-2-4-9-36(34)37)57-47(72)32-14-12-31(13-15-32)24-54-42(63)29-60(18-16-52-27-44(66)67)20-21-61(30-46(70)71)19-17-53-28-45(68)69/h1-4,6-9,22,31-32,38-40,52-53H,5,10-21,23-30H2,(H,54,63)(H,55,62)(H,56,73)(H,57,72)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,74,75)(H,76,77)(H2,58,59,78)/t31?,32?,38-,39-,40?/m0/s1
InChIKeyMRQLQCZGPFNDNP-UPHBRBDBSA-N
MW1095.17 g/mol
LogP-1.33
Rot. Bonds36

About (2S)-2-[[2-[[2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]acetyl]amino]-1-carboxyethyl]carbamoylamino]hexanedioic acid

(2S)-2-[[2-[[2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]acetyl]amino]-1-carboxyethyl]carbamoylamino]hexanedioic acid (PubChem CID 164524890) has the molecular formula C51H70N10O17 and a molecular weight of 1095.17 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]acetyl]amino]-1-carboxyethyl]carbamoylamino]hexanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]acetyl]amino]-1-carboxyethyl]carbamoylamino]hexanedioic acid
PubChem CID164524890
Molecular FormulaC51H70N10O17
Molecular Weight1095.17 g/mol
Exact Mass1094.49
IUPAC Name(2S)-2-[[2-[[2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]acetyl]amino]-1-carboxyethyl]carbamoylamino]hexanedioic acid
SMILESO=C(O)CCC[C@H](NC(=O)NC(CNC(=O)CNC(=O)[C@H](Cc1c2ccccc2cc2ccccc12)NC(=O)C1CCC(CNC(=O)CN(CCNCC(=O)O)CCN(CCNCC(=O)O)CC(=O)O)CC1)C(=O)O)C(=O)O
InChIInChI=1S/C51H70N10O17/c62-41(55-25-40(50(76)77)59-51(78)58-38(49(74)75)10-5-11-43(64)65)26-56-48(73)39(23-37-35-8-3-1-6-33(35)22-34-7-2-4-9-36(34)37)57-47(72)32-14-12-31(13-15-32)24-54-42(63)29-60(18-16-52-27-44(66)67)20-21-61(30-46(70)71)19-17-53-28-45(68)69/h1-4,6-9,22,31-32,38-40,52-53H,5,10-21,23-30H2,(H,54,63)(H,55,62)(H,56,73)(H,57,72)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,74,75)(H,76,77)(H2,58,59,78)/t31?,32?,38-,39-,40?/m0/s1
InChIKeyMRQLQCZGPFNDNP-UPHBRBDBSA-N
XLogP-1.33
TPSA411.87 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.17
LogP ≤ 5-1.33
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[[2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]acetyl]amino]-1-carboxyethyl]carbamoylamino]hexanedioic acid with MolForge

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Related Compounds

2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-(cyclohexanecarbonylamino)propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid
CID 170195157
(2S)-2-[[(1R)-2-[(2R)-2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-2-carboxyethyl]sulfanyl-1-carboxyethyl]carbamoylamino]hexanedioic acid
CID 174170427
(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
(2S)-2-[[(1S)-5-[[2-[[4-[[[2-[2-aminoethyl-[2-[2-aminoethyl(carboxymethyl)amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 166794657
(E)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-(2-iodophenyl)propanoyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid
CID 163826781
(2S)-2-[[(1S)-2-[(1R,2S)-2-[[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]methyl]cyclopropyl]-1-carboxyethyl]carbamoylamino]pentanedioic acid
CID 174169587
(2S)-2-[[(1S)-5-[[(2S)-2-[[4-[[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid
CID 176714977
(2S)-2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-[[1-formyl-4-[[[2-[[2-[[(2S)-2-[[2-[4-(4-methoxyphenyl)butanoylamino]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]methyl]cyclohexyl]methylamino]propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid
CID 170195001
(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-[[2-(cyclohexanecarbonylamino)acetyl]amino]pentyl]carbamoylamino]pentanedioic acid;9-methylanthracene
CID 170732911
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]acetyl]amino]-1-carboxyethyl]carbamoylamino]hexanedioic acid?
The IUPAC name of (2S)-2-[[2-[[2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]acetyl]amino]-1-carboxyethyl]carbamoylamino]hexanedioic acid (CID 164524890) is (2S)-2-[[2-[[2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]acetyl]amino]-1-carboxyethyl]carbamoylamino]hexanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]acetyl]amino]-1-carboxyethyl]carbamoylamino]hexanedioic acid?
The canonical SMILES for (2S)-2-[[2-[[2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]acetyl]amino]-1-carboxyethyl]carbamoylamino]hexanedioic acid is O=C(O)CCC[C@H](NC(=O)NC(CNC(=O)CNC(=O)[C@H](Cc1c2ccccc2cc2ccccc12)NC(=O)C1CCC(CNC(=O)CN(CCNCC(=O)O)CCN(CCNCC(=O)O)CC(=O)O)CC1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]acetyl]amino]-1-carboxyethyl]carbamoylamino]hexanedioic acid?
The InChIKey is MRQLQCZGPFNDNP-UPHBRBDBSA-N. The full InChI is InChI=1S/C51H70N10O17/c62-41(55-25-40(50(76)77)59-51(78)58-38(49(74)75)10-5-11-43(64)65)26-56-48(73)39(23-37-35-8-3-1-6-33(35)22-34-7-2-4-9-36(34)37)57-47(72)32-14-12-31(13-15-32)24-54-42(63)29-60(18-16-52-27-44(66)67)20-21-61(30-46(70)71)19-17-53-28-45(68)69/h1-4,6-9,22,31-32,38-40,52-53H,5,10-21,23-30H2,(H,54,63)(H,55,62)(H,56,73)(H,57,72)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,74,75)(H,76,77)(H2,58,59,78)/t31?,32?,38-,39-,40?/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]acetyl]amino]-1-carboxyethyl]carbamoylamino]hexanedioic acid?
(2S)-2-[[2-[[2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]acetyl]amino]-1-carboxyethyl]carbamoylamino]hexanedioic acid has a molecular weight of 1095.17 g/mol, XLogP of -1.33, 36 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]acetyl]amino]-1-carboxyethyl]carbamoylamino]hexanedioic acid is sourced from PubChem (CID 164524890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).