2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[3-[[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methoxy-methylamino]methoxy]-3-methylbutyl]amino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C64H91F2N15O14 — CID 175625555

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[3-[[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methoxy-methylamino]methoxy]-3-methylbutyl]amino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCc1ccc(CCCC(=O)NCCCCC(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCCC(C)(C)OCN(C)OCc2cn(Cc3cccc4c3CN(C(=O)C[C@@H]3C[C@@H](C(=O)N5CC(F)(F)C[C@H]5C#N)NC3=O)C4)nn2)cc1
InChIInChI=1S/C64H91F2N15O14/c1-44-14-16-45(17-15-44)9-7-13-54(82)68-19-6-5-12-52(70-55(83)37-75-21-23-76(38-57(85)86)25-27-78(40-59(89)90)28-26-77(24-22-75)39-58(87)88)61(92)69-20-18-63(2,3)94-43-74(4)95-41-49-35-80(73-72-49)34-47-11-8-10-46-33-79(36-51(46)47)56(84)30-48-29-53(71-60(48)91)62(93)81-42-64(65,66)31-50(81)32-67/h8,10-11,14-17,35,48,50,52-53H,5-7,9,12-13,18-31,33-34,36-43H2,1-4H3,(H,68,82)(H,69,92)(H,70,83)(H,71,91)(H,85,86)(H,87,88)(H,89,90)/t48-,50-,52?,53-/m0/s1
InChIKeyCMXOMDJMKRFPHJ-MPAHFMHJSA-N
MW1332.52 g/mol
LogP1.02
Rot. Bonds33

About 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[3-[[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methoxy-methylamino]methoxy]-3-methylbutyl]amino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[3-[[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methoxy-methylamino]methoxy]-3-methylbutyl]amino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 175625555) has the molecular formula C64H91F2N15O14 and a molecular weight of 1332.52 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[3-[[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methoxy-methylamino]methoxy]-3-methylbutyl]amino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[3-[[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methoxy-methylamino]methoxy]-3-methylbutyl]amino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID175625555
Molecular FormulaC64H91F2N15O14
Molecular Weight1332.52 g/mol
Exact Mass1331.68
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[3-[[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methoxy-methylamino]methoxy]-3-methylbutyl]amino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCc1ccc(CCCC(=O)NCCCCC(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCCC(C)(C)OCN(C)OCc2cn(Cc3cccc4c3CN(C(=O)C[C@@H]3C[C@@H](C(=O)N5CC(F)(F)C[C@H]5C#N)NC3=O)C4)nn2)cc1
InChIInChI=1S/C64H91F2N15O14/c1-44-14-16-45(17-15-44)9-7-13-54(82)68-19-6-5-12-52(70-55(83)37-75-21-23-76(38-57(85)86)25-27-78(40-59(89)90)28-26-77(24-22-75)39-58(87)88)61(92)69-20-18-63(2,3)94-43-74(4)95-41-49-35-80(73-72-49)34-47-11-8-10-46-33-79(36-51(46)47)56(84)30-48-29-53(71-60(48)91)62(93)81-42-64(65,66)31-50(81)32-67/h8,10-11,14-17,35,48,50,52-53H,5-7,9,12-13,18-31,33-34,36-43H2,1-4H3,(H,68,82)(H,69,92)(H,70,83)(H,71,91)(H,85,86)(H,87,88)(H,89,90)/t48-,50-,52?,53-/m0/s1
InChIKeyCMXOMDJMKRFPHJ-MPAHFMHJSA-N
XLogP1.02
TPSA358.08 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001332.52
LogP ≤ 51.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[3-[[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methoxy-methylamino]methoxy]-3-methylbutyl]amino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[3-[[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methoxy-methylamino]methoxy]-3-methylbutyl]amino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[3-[[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methoxy-methylamino]methoxy]-3-methylbutyl]amino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 175625555) is 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[3-[[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methoxy-methylamino]methoxy]-3-methylbutyl]amino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[3-[[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methoxy-methylamino]methoxy]-3-methylbutyl]amino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[3-[[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methoxy-methylamino]methoxy]-3-methylbutyl]amino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is Cc1ccc(CCCC(=O)NCCCCC(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCCC(C)(C)OCN(C)OCc2cn(Cc3cccc4c3CN(C(=O)C[C@@H]3C[C@@H](C(=O)N5CC(F)(F)C[C@H]5C#N)NC3=O)C4)nn2)cc1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[3-[[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methoxy-methylamino]methoxy]-3-methylbutyl]amino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is CMXOMDJMKRFPHJ-MPAHFMHJSA-N. The full InChI is InChI=1S/C64H91F2N15O14/c1-44-14-16-45(17-15-44)9-7-13-54(82)68-19-6-5-12-52(70-55(83)37-75-21-23-76(38-57(85)86)25-27-78(40-59(89)90)28-26-77(24-22-75)39-58(87)88)61(92)69-20-18-63(2,3)94-43-74(4)95-41-49-35-80(73-72-49)34-47-11-8-10-46-33-79(36-51(46)47)56(84)30-48-29-53(71-60(48)91)62(93)81-42-64(65,66)31-50(81)32-67/h8,10-11,14-17,35,48,50,52-53H,5-7,9,12-13,18-31,33-34,36-43H2,1-4H3,(H,68,82)(H,69,92)(H,70,83)(H,71,91)(H,85,86)(H,87,88)(H,89,90)/t48-,50-,52?,53-/m0/s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[3-[[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methoxy-methylamino]methoxy]-3-methylbutyl]amino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[3-[[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methoxy-methylamino]methoxy]-3-methylbutyl]amino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1332.52 g/mol, XLogP of 1.02, 33 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[3-[[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methoxy-methylamino]methoxy]-3-methylbutyl]amino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 175625555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).