(2S)-2-[[(1S)-1-carboxy-4-[2-[[(4R)-4-carboxy-4-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propyl]amino]butanoyl]amino]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid

C52H75N11O19 — CID 146514509

IUPAC(2S)-2-[[(1S)-1-carboxy-4-[2-[[(4R)-4-carboxy-4-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propyl]amino]butanoyl]amino]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)NCCNC(=O)CC[C@@H](NCC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C52H75N11O19/c64-41(53-17-18-54-42(65)15-12-38(50(78)79)58-52(82)59-39(51(80)81)13-16-44(67)68)14-11-37(49(76)77)55-29-36(27-34-7-3-1-4-8-34)56-48(75)40(28-35-9-5-2-6-10-35)57-43(66)30-60-19-21-61(31-45(69)70)23-25-63(33-47(73)74)26-24-62(22-20-60)32-46(71)72/h1-10,36-40,55H,11-33H2,(H,53,64)(H,54,65)(H,56,75)(H,57,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,76,77)(H,78,79)(H,80,81)(H2,58,59,82)/t36?,37-,38+,39+,40?/m1/s1
InChIKeyAEEFBFGPDVDVEG-UNPIBZQSSA-N
MW1158.23 g/mol
LogP-3.18
Rot. Bonds35

About (2S)-2-[[(1S)-1-carboxy-4-[2-[[(4R)-4-carboxy-4-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propyl]amino]butanoyl]amino]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-4-[2-[[(4R)-4-carboxy-4-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propyl]amino]butanoyl]amino]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 146514509) has the molecular formula C52H75N11O19 and a molecular weight of 1158.23 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-4-[2-[[(4R)-4-carboxy-4-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propyl]amino]butanoyl]amino]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-4-[2-[[(4R)-4-carboxy-4-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propyl]amino]butanoyl]amino]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid
PubChem CID146514509
Molecular FormulaC52H75N11O19
Molecular Weight1158.23 g/mol
Exact Mass1157.52
IUPAC Name(2S)-2-[[(1S)-1-carboxy-4-[2-[[(4R)-4-carboxy-4-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propyl]amino]butanoyl]amino]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)NCCNC(=O)CC[C@@H](NCC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C52H75N11O19/c64-41(53-17-18-54-42(65)15-12-38(50(78)79)58-52(82)59-39(51(80)81)13-16-44(67)68)14-11-37(49(76)77)55-29-36(27-34-7-3-1-4-8-34)56-48(75)40(28-35-9-5-2-6-10-35)57-43(66)30-60-19-21-61(31-45(69)70)23-25-63(33-47(73)74)26-24-62(22-20-60)32-46(71)72/h1-10,36-40,55H,11-33H2,(H,53,64)(H,54,65)(H,56,75)(H,57,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,76,77)(H,78,79)(H,80,81)(H2,58,59,82)/t36?,37-,38+,39+,40?/m1/s1
InChIKeyAEEFBFGPDVDVEG-UNPIBZQSSA-N
XLogP-3.18
TPSA443.62 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001158.23
LogP ≤ 5-3.18
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S)-1-carboxy-4-[2-[[(4R)-4-carboxy-4-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propyl]amino]butanoyl]amino]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-carboxy-5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 75236794
2-[[1-carboxy-5-[8-[[2-[[2-[[2-[4-[2-[[1-[[1-[[8-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 176590270
6-[[8-[[(5S)-5-carboxy-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid
CID 89029202
2-[[4-[[8-[[1-[[2-[2-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-hydroxybutyl]carbamoylamino]pentanedioic acid
CID 123310099
2-[[4-[[8-[[(2S)-1-[[(2S)-5-(1-aminoethenylamino)-1-[[(1S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 122593471
(2R)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[2-[[2-[8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 56643492
(2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 89007077
(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
(2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[(2S)-1-oxo-1-phenylmethoxy-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;gallium-68(3+)
CID 46918484
(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
(2S)-2-[[(1S)-5-[[8-[[5-[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126688611
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-4-[2-[[(4R)-4-carboxy-4-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propyl]amino]butanoyl]amino]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-4-[2-[[(4R)-4-carboxy-4-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propyl]amino]butanoyl]amino]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 146514509) is (2S)-2-[[(1S)-1-carboxy-4-[2-[[(4R)-4-carboxy-4-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propyl]amino]butanoyl]amino]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-4-[2-[[(4R)-4-carboxy-4-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propyl]amino]butanoyl]amino]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-4-[2-[[(4R)-4-carboxy-4-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propyl]amino]butanoyl]amino]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)NCCNC(=O)CC[C@@H](NCC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-4-[2-[[(4R)-4-carboxy-4-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propyl]amino]butanoyl]amino]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid?
The InChIKey is AEEFBFGPDVDVEG-UNPIBZQSSA-N. The full InChI is InChI=1S/C52H75N11O19/c64-41(53-17-18-54-42(65)15-12-38(50(78)79)58-52(82)59-39(51(80)81)13-16-44(67)68)14-11-37(49(76)77)55-29-36(27-34-7-3-1-4-8-34)56-48(75)40(28-35-9-5-2-6-10-35)57-43(66)30-60-19-21-61(31-45(69)70)23-25-63(33-47(73)74)26-24-62(22-20-60)32-46(71)72/h1-10,36-40,55H,11-33H2,(H,53,64)(H,54,65)(H,56,75)(H,57,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,76,77)(H,78,79)(H,80,81)(H2,58,59,82)/t36?,37-,38+,39+,40?/m1/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-4-[2-[[(4R)-4-carboxy-4-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propyl]amino]butanoyl]amino]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-4-[2-[[(4R)-4-carboxy-4-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propyl]amino]butanoyl]amino]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 1158.23 g/mol, XLogP of -3.18, 35 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-4-[2-[[(4R)-4-carboxy-4-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propyl]amino]butanoyl]amino]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 146514509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).