(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

C54H75N9O15 — CID 163774661

IUPAC(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
SMILESC=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCC2CCC(C(=O)N[C@@H](Cc3c4ccccc4cc4ccccc34)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC2)CC1
InChIInChI=1S/C54H75N9O15/c1-35(64)31-60-20-22-61(23-25-63(34-49(70)71)27-26-62(24-21-60)33-48(68)69)32-46(65)56-30-36-13-15-37(16-14-36)50(72)57-45(29-42-40-10-4-2-8-38(40)28-39-9-3-5-11-41(39)42)51(73)55-19-7-6-12-43(52(74)75)58-54(78)59-44(53(76)77)17-18-47(66)67/h2-5,8-11,28,36-37,43-45,64H,1,6-7,12-27,29-34H2,(H,55,73)(H,56,65)(H,57,72)(H,66,67)(H,68,69)(H,70,71)(H,74,75)(H,76,77)(H2,58,59,78)/t36?,37?,43-,44-,45-/m0/s1
InChIKeyMRIKPFXZDZELKG-WIZKUWAESA-N
MW1090.24 g/mol
LogP1.76
Rot. Bonds27

About (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

(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 (PubChem CID 163774661) has the molecular formula C54H75N9O15 and a molecular weight of 1090.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163774661
Molecular FormulaC54H75N9O15
Molecular Weight1090.24 g/mol
Exact Mass1089.54
IUPAC Name(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
SMILESC=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCC2CCC(C(=O)N[C@@H](Cc3c4ccccc4cc4ccccc34)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC2)CC1
InChIInChI=1S/C54H75N9O15/c1-35(64)31-60-20-22-61(23-25-63(34-49(70)71)27-26-62(24-21-60)33-48(68)69)32-46(65)56-30-36-13-15-37(16-14-36)50(72)57-45(29-42-40-10-4-2-8-38(40)28-39-9-3-5-11-41(39)42)51(73)55-19-7-6-12-43(52(74)75)58-54(78)59-44(53(76)77)17-18-47(66)67/h2-5,8-11,28,36-37,43-45,64H,1,6-7,12-27,29-34H2,(H,55,73)(H,56,65)(H,57,72)(H,66,67)(H,68,69)(H,70,71)(H,74,75)(H,76,77)(H2,58,59,78)/t36?,37?,43-,44-,45-/m0/s1
InChIKeyMRIKPFXZDZELKG-WIZKUWAESA-N
XLogP1.76
TPSA348.12 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.24
LogP ≤ 51.76
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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)-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)-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
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
(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 177320602
CID 164793588
CID 164793588
(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-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 118030793
(2S)-2-[[(1S)-1-carboxy-5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 171349189
2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-(cyclohexanecarbonylamino)propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid
CID 170195157
(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
(2S)-2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[4-[(3-sulfanylpropanoylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 139447405

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCC2CCC(C(=O)N[C@@H](Cc3c4ccccc4cc4ccccc34)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC2)CC1.
What is the InChIKey of (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?
The InChIKey is MRIKPFXZDZELKG-WIZKUWAESA-N. The full InChI is InChI=1S/C54H75N9O15/c1-35(64)31-60-20-22-61(23-25-63(34-49(70)71)27-26-62(24-21-60)33-48(68)69)32-46(65)56-30-36-13-15-37(16-14-36)50(72)57-45(29-42-40-10-4-2-8-38(40)28-39-9-3-5-11-41(39)42)51(73)55-19-7-6-12-43(52(74)75)58-54(78)59-44(53(76)77)17-18-47(66)67/h2-5,8-11,28,36-37,43-45,64H,1,6-7,12-27,29-34H2,(H,55,73)(H,56,65)(H,57,72)(H,66,67)(H,68,69)(H,70,71)(H,74,75)(H,76,77)(H2,58,59,78)/t36?,37?,43-,44-,45-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1090.24 g/mol, XLogP of 1.76, 27 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163774661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).