(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[5-[[[2-[2-[carboxymethyl-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethylamino]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C44H59N11O16 — CID 167387059

IUPAC(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[5-[[[2-[2-[carboxymethyl-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethylamino]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@@H](Cc1cnc2ccccc2c1)NC(=O)c1ccc(CNC(=O)CNCCN(CC(=O)O)CN(CCNCC(=O)O)CC(=O)O)cn1)C(=O)O)C(=O)O
InChIInChI=1S/C44H59N11O16/c56-35(22-45-13-15-54(24-38(61)62)26-55(25-39(63)64)16-14-46-23-37(59)60)50-20-27-8-9-31(49-19-27)41(66)51-34(18-28-17-29-5-1-2-6-30(29)48-21-28)40(65)47-12-4-3-7-32(42(67)68)52-44(71)53-33(43(69)70)10-11-36(57)58/h1-2,5-6,8-9,17,19,21,32-34,45-46H,3-4,7,10-16,18,20,22-26H2,(H,47,65)(H,50,56)(H,51,66)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,67,68)(H,69,70)(H2,52,53,71)/t32-,33-,34+/m0/s1
InChIKeyIBUDRCHEBKTORS-DHWXLLNHSA-N
MW998.02 g/mol
LogP-2.06
Rot. Bonds35

About (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[5-[[[2-[2-[carboxymethyl-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethylamino]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[5-[[[2-[2-[carboxymethyl-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethylamino]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 167387059) has the molecular formula C44H59N11O16 and a molecular weight of 998.02 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[5-[[[2-[2-[carboxymethyl-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethylamino]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[5-[[[2-[2-[carboxymethyl-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethylamino]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID167387059
Molecular FormulaC44H59N11O16
Molecular Weight998.02 g/mol
Exact Mass997.41
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[5-[[[2-[2-[carboxymethyl-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethylamino]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@@H](Cc1cnc2ccccc2c1)NC(=O)c1ccc(CNC(=O)CNCCN(CC(=O)O)CN(CCNCC(=O)O)CC(=O)O)cn1)C(=O)O)C(=O)O
InChIInChI=1S/C44H59N11O16/c56-35(22-45-13-15-54(24-38(61)62)26-55(25-39(63)64)16-14-46-23-37(59)60)50-20-27-8-9-31(49-19-27)41(66)51-34(18-28-17-29-5-1-2-6-30(29)48-21-28)40(65)47-12-4-3-7-32(42(67)68)52-44(71)53-33(43(69)70)10-11-36(57)58/h1-2,5-6,8-9,17,19,21,32-34,45-46H,3-4,7,10-16,18,20,22-26H2,(H,47,65)(H,50,56)(H,51,66)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,67,68)(H,69,70)(H2,52,53,71)/t32-,33-,34+/m0/s1
InChIKeyIBUDRCHEBKTORS-DHWXLLNHSA-N
XLogP-2.06
TPSA408.55 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds35
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.02
LogP ≤ 5-2.06
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[5-[[[2-[2-[carboxymethyl-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethylamino]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[5-[[[2-[2-[carboxymethyl-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethylamino]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;thorium
CID 167387058
(2S)-2-[[(1S)-5-[[(2S)-2-[[5-[[[2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 155588027
7-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]-5-oxononanedioic acid
CID 158463779
2-[[1-carboxy-5-[[2-[[4-[[[3-carboxy-2-[[4-carboxy-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 135208978
(2S)-2-[[(1S)-1-carboxy-5-[[3-naphthalen-1-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 171346040
[[5-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]technetium(4+)
CID 153278375
2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 135208958
2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[6-[2-[2-[4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 176592315
2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-hydrazinylpyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 165376899
ditert-butyl (2R)-2-[[(2S)-6-[[(2S)-2-[[5-(aminomethyl)pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588158
(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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[5-[[[2-[2-[carboxymethyl-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethylamino]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[5-[[[2-[2-[carboxymethyl-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethylamino]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 167387059) is (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[5-[[[2-[2-[carboxymethyl-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethylamino]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[5-[[[2-[2-[carboxymethyl-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethylamino]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[5-[[[2-[2-[carboxymethyl-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethylamino]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@@H](Cc1cnc2ccccc2c1)NC(=O)c1ccc(CNC(=O)CNCCN(CC(=O)O)CN(CCNCC(=O)O)CC(=O)O)cn1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[5-[[[2-[2-[carboxymethyl-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethylamino]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is IBUDRCHEBKTORS-DHWXLLNHSA-N. The full InChI is InChI=1S/C44H59N11O16/c56-35(22-45-13-15-54(24-38(61)62)26-55(25-39(63)64)16-14-46-23-37(59)60)50-20-27-8-9-31(49-19-27)41(66)51-34(18-28-17-29-5-1-2-6-30(29)48-21-28)40(65)47-12-4-3-7-32(42(67)68)52-44(71)53-33(43(69)70)10-11-36(57)58/h1-2,5-6,8-9,17,19,21,32-34,45-46H,3-4,7,10-16,18,20,22-26H2,(H,47,65)(H,50,56)(H,51,66)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,67,68)(H,69,70)(H2,52,53,71)/t32-,33-,34+/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[5-[[[2-[2-[carboxymethyl-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethylamino]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[5-[[[2-[2-[carboxymethyl-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethylamino]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 998.02 g/mol, XLogP of -2.06, 35 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[5-[[[2-[2-[carboxymethyl-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethylamino]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 167387059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).