(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

C55H75N9O15 — CID 174169587

IUPAC(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
SMILESCC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)NCC2CCC(C(=O)N[C@@H](Cc3c4ccccc4cc4ccccc34)C(=O)NC[C@H]3C[C@@H]3C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC2)CCN(CC(=O)O)CC1
InChIInChI=1S/C55H75N9O15/c1-34(65)30-61-16-20-63(32-49(69)70)22-18-62(19-23-64(21-17-61)33-50(71)72)31-47(66)56-28-35-10-12-36(13-11-35)51(73)58-45(27-43-41-8-4-2-6-37(41)24-38-7-3-5-9-42(38)43)52(74)57-29-40-25-39(40)26-46(54(77)78)60-55(79)59-44(53(75)76)14-15-48(67)68/h2-9,24,35-36,39-40,44-46H,10-23,25-33H2,1H3,(H,56,66)(H,57,74)(H,58,73)(H,67,68)(H,69,70)(H,71,72)(H,75,76)(H,77,78)(H2,59,60,79)/t35?,36?,39-,40-,44+,45+,46+/m1/s1
InChIKeyPMCKGNBWTNYNFP-ZKEYUDPFSA-N
MW1102.25 g/mol
LogP1.14
Rot. Bonds26

About (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

(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 (PubChem CID 174169587) has the molecular formula C55H75N9O15 and a molecular weight of 1102.25 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174169587
Molecular FormulaC55H75N9O15
Molecular Weight1102.25 g/mol
Exact Mass1101.54
IUPAC Name(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
SMILESCC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)NCC2CCC(C(=O)N[C@@H](Cc3c4ccccc4cc4ccccc34)C(=O)NC[C@H]3C[C@@H]3C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC2)CCN(CC(=O)O)CC1
InChIInChI=1S/C55H75N9O15/c1-34(65)30-61-16-20-63(32-49(69)70)22-18-62(19-23-64(21-17-61)33-50(71)72)31-47(66)56-28-35-10-12-36(13-11-35)51(73)58-45(27-43-41-8-4-2-6-37(41)24-38-7-3-5-9-42(38)43)52(74)57-29-40-25-39(40)26-46(54(77)78)60-55(79)59-44(53(75)76)14-15-48(67)68/h2-9,24,35-36,39-40,44-46H,10-23,25-33H2,1H3,(H,56,66)(H,57,74)(H,58,73)(H,67,68)(H,69,70)(H,71,72)(H,75,76)(H,77,78)(H2,59,60,79)/t35?,36?,39-,40-,44+,45+,46+/m1/s1
InChIKeyPMCKGNBWTNYNFP-ZKEYUDPFSA-N
XLogP1.14
TPSA344.96 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.25
LogP ≤ 51.14
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-[[(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-[[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-(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-[[(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
CID 164793588
CID 164793588
(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
(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
2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-(cyclohexanecarbonylamino)propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid
CID 170195157
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)NCC2CCC(C(=O)N[C@@H](Cc3c4ccccc4cc4ccccc34)C(=O)NC[C@H]3C[C@@H]3C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC2)CCN(CC(=O)O)CC1.
What is the InChIKey of (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?
The InChIKey is PMCKGNBWTNYNFP-ZKEYUDPFSA-N. The full InChI is InChI=1S/C55H75N9O15/c1-34(65)30-61-16-20-63(32-49(69)70)22-18-62(19-23-64(21-17-61)33-50(71)72)31-47(66)56-28-35-10-12-36(13-11-35)51(73)58-45(27-43-41-8-4-2-6-37(41)24-38-7-3-5-9-42(38)43)52(74)57-29-40-25-39(40)26-46(54(77)78)60-55(79)59-44(53(75)76)14-15-48(67)68/h2-9,24,35-36,39-40,44-46H,10-23,25-33H2,1H3,(H,56,66)(H,57,74)(H,58,73)(H,67,68)(H,69,70)(H,71,72)(H,75,76)(H,77,78)(H2,59,60,79)/t35?,36?,39-,40-,44+,45+,46+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1102.25 g/mol, XLogP of 1.14, 26 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174169587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).