2-[[(1S)-4-[4,7-bis[(4S)-4-[bis(carboxylatomethyl)amino]-4-carboxybutanoyl]-10-[6-[[4-carboxy-3-(2,7-difluoro-3-oxido-6-oxoxanthen-9-yl)benzoyl]amino]hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]-1-carboxy-4-oxobutyl]-(carboxylatomethyl)amino]acetate

C62H65F2N8O28-7 — CID 101456678

IUPAC2-[[(1S)-4-[4,7-bis[(4S)-4-[bis(carboxylatomethyl)amino]-4-carboxybutanoyl]-10-[6-[[4-carboxy-3-(2,7-difluoro-3-oxido-6-oxoxanthen-9-yl)benzoyl]amino]hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]-1-carboxy-4-oxobutyl]-(carboxylatomethyl)amino]acetate
SMILESO=C([O-])CN(CC(=O)[O-])[C@@H](CCC(=O)N1CCN(C(=O)CCCCCNC(=O)c2ccc(C(=O)O)c(-c3c4cc(F)c(=O)cc-4oc4cc([O-])c(F)cc34)c2)CCN(C(=O)CC[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-])CCN(C(=O)CC[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-])CC1)C(=O)O
InChIInChI=1S/C62H72F2N8O28/c63-38-23-36-45(25-43(38)73)100-46-26-44(74)39(64)24-37(46)57(36)35-22-33(5-6-34(35)59(92)93)58(91)65-13-3-1-2-4-47(75)66-14-16-67(48(76)10-7-40(60(94)95)70(27-51(79)80)28-52(81)82)18-20-69(50(78)12-9-42(62(98)99)72(31-55(87)88)32-56(89)90)21-19-68(17-15-66)49(77)11-8-41(61(96)97)71(29-53(83)84)30-54(85)86/h5-6,22-26,40-42,73H,1-4,7-21,27-32H2,(H,65,91)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,92,93)(H,94,95)(H,96,97)(H,98,99)/p-7/t40-,41-,42-/m0/s1
InChIKeyXWHAUFOGWYXXBE-BJKOEGOMSA-G
MW1408.23 g/mol
LogP-8.66
Rot. Bonds36

About 2-[[(1S)-4-[4,7-bis[(4S)-4-[bis(carboxylatomethyl)amino]-4-carboxybutanoyl]-10-[6-[[4-carboxy-3-(2,7-difluoro-3-oxido-6-oxoxanthen-9-yl)benzoyl]amino]hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]-1-carboxy-4-oxobutyl]-(carboxylatomethyl)amino]acetate

2-[[(1S)-4-[4,7-bis[(4S)-4-[bis(carboxylatomethyl)amino]-4-carboxybutanoyl]-10-[6-[[4-carboxy-3-(2,7-difluoro-3-oxido-6-oxoxanthen-9-yl)benzoyl]amino]hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]-1-carboxy-4-oxobutyl]-(carboxylatomethyl)amino]acetate (PubChem CID 101456678) has the molecular formula C62H65F2N8O28-7 and a molecular weight of 1408.23 g/mol. Its IUPAC name is 2-[[(1S)-4-[4,7-bis[(4S)-4-[bis(carboxylatomethyl)amino]-4-carboxybutanoyl]-10-[6-[[4-carboxy-3-(2,7-difluoro-3-oxido-6-oxoxanthen-9-yl)benzoyl]amino]hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]-1-carboxy-4-oxobutyl]-(carboxylatomethyl)amino]acetate.

Molecular Properties

Compound Name2-[[(1S)-4-[4,7-bis[(4S)-4-[bis(carboxylatomethyl)amino]-4-carboxybutanoyl]-10-[6-[[4-carboxy-3-(2,7-difluoro-3-oxido-6-oxoxanthen-9-yl)benzoyl]amino]hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]-1-carboxy-4-oxobutyl]-(carboxylatomethyl)amino]acetate
PubChem CID101456678
Molecular FormulaC62H65F2N8O28-7
Molecular Weight1408.23 g/mol
Exact Mass1407.39
IUPAC Name2-[[(1S)-4-[4,7-bis[(4S)-4-[bis(carboxylatomethyl)amino]-4-carboxybutanoyl]-10-[6-[[4-carboxy-3-(2,7-difluoro-3-oxido-6-oxoxanthen-9-yl)benzoyl]amino]hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]-1-carboxy-4-oxobutyl]-(carboxylatomethyl)amino]acetate
SMILESO=C([O-])CN(CC(=O)[O-])[C@@H](CCC(=O)N1CCN(C(=O)CCCCCNC(=O)c2ccc(C(=O)O)c(-c3c4cc(F)c(=O)cc-4oc4cc([O-])c(F)cc34)c2)CCN(C(=O)CC[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-])CCN(C(=O)CC[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-])CC1)C(=O)O
InChIInChI=1S/C62H72F2N8O28/c63-38-23-36-45(25-43(38)73)100-46-26-44(74)39(64)24-37(46)57(36)35-22-33(5-6-34(35)59(92)93)58(91)65-13-3-1-2-4-47(75)66-14-16-67(48(76)10-7-40(60(94)95)70(27-51(79)80)28-52(81)82)18-20-69(50(78)12-9-42(62(98)99)72(31-55(87)88)32-56(89)90)21-19-68(17-15-66)49(77)11-8-41(61(96)97)71(29-53(83)84)30-54(85)86/h5-6,22-26,40-42,73H,1-4,7-21,27-32H2,(H,65,91)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,92,93)(H,94,95)(H,96,97)(H,98,99)/p-7/t40-,41-,42-/m0/s1
InChIKeyXWHAUFOGWYXXBE-BJKOEGOMSA-G
XLogP-8.66
TPSA563.31 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds36
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001408.23
LogP ≤ 5-8.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 2-[[(1S)-4-[4,7-bis[(4S)-4-[bis(carboxylatomethyl)amino]-4-carboxybutanoyl]-10-[6-[[4-carboxy-3-(2,7-difluoro-3-oxido-6-oxoxanthen-9-yl)benzoyl]amino]hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]-1-carboxy-4-oxobutyl]-(carboxylatomethyl)amino]acetate with MolForge

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Related Compounds

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5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 163860074
2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(3-ethenyl-3-ethyl-6-phosphonooxyhept-5-enyl)carbamoyl]benzoic acid
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9-[3-amino-2-carboxy-4-(methylamino)phenyl]-2,7-difluoro-6-oxoxanthen-3-olate
CID 102140076
4-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoylamino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 136642204
[9-[2-carboxy-4-[[7-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 131709270
2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyl]benzoic acid
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[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
CID 53235883
5-[5-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[2-[2-[2-[[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 122674640
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[9-[4-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-4-[4,7-bis[(4S)-4-[bis(carboxylatomethyl)amino]-4-carboxybutanoyl]-10-[6-[[4-carboxy-3-(2,7-difluoro-3-oxido-6-oxoxanthen-9-yl)benzoyl]amino]hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]-1-carboxy-4-oxobutyl]-(carboxylatomethyl)amino]acetate?
The IUPAC name of 2-[[(1S)-4-[4,7-bis[(4S)-4-[bis(carboxylatomethyl)amino]-4-carboxybutanoyl]-10-[6-[[4-carboxy-3-(2,7-difluoro-3-oxido-6-oxoxanthen-9-yl)benzoyl]amino]hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]-1-carboxy-4-oxobutyl]-(carboxylatomethyl)amino]acetate (CID 101456678) is 2-[[(1S)-4-[4,7-bis[(4S)-4-[bis(carboxylatomethyl)amino]-4-carboxybutanoyl]-10-[6-[[4-carboxy-3-(2,7-difluoro-3-oxido-6-oxoxanthen-9-yl)benzoyl]amino]hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]-1-carboxy-4-oxobutyl]-(carboxylatomethyl)amino]acetate.
What is the SMILES notation for 2-[[(1S)-4-[4,7-bis[(4S)-4-[bis(carboxylatomethyl)amino]-4-carboxybutanoyl]-10-[6-[[4-carboxy-3-(2,7-difluoro-3-oxido-6-oxoxanthen-9-yl)benzoyl]amino]hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]-1-carboxy-4-oxobutyl]-(carboxylatomethyl)amino]acetate?
The canonical SMILES for 2-[[(1S)-4-[4,7-bis[(4S)-4-[bis(carboxylatomethyl)amino]-4-carboxybutanoyl]-10-[6-[[4-carboxy-3-(2,7-difluoro-3-oxido-6-oxoxanthen-9-yl)benzoyl]amino]hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]-1-carboxy-4-oxobutyl]-(carboxylatomethyl)amino]acetate is O=C([O-])CN(CC(=O)[O-])[C@@H](CCC(=O)N1CCN(C(=O)CCCCCNC(=O)c2ccc(C(=O)O)c(-c3c4cc(F)c(=O)cc-4oc4cc([O-])c(F)cc34)c2)CCN(C(=O)CC[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-])CCN(C(=O)CC[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-])CC1)C(=O)O.
What is the InChIKey of 2-[[(1S)-4-[4,7-bis[(4S)-4-[bis(carboxylatomethyl)amino]-4-carboxybutanoyl]-10-[6-[[4-carboxy-3-(2,7-difluoro-3-oxido-6-oxoxanthen-9-yl)benzoyl]amino]hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]-1-carboxy-4-oxobutyl]-(carboxylatomethyl)amino]acetate?
The InChIKey is XWHAUFOGWYXXBE-BJKOEGOMSA-G. The full InChI is InChI=1S/C62H72F2N8O28/c63-38-23-36-45(25-43(38)73)100-46-26-44(74)39(64)24-37(46)57(36)35-22-33(5-6-34(35)59(92)93)58(91)65-13-3-1-2-4-47(75)66-14-16-67(48(76)10-7-40(60(94)95)70(27-51(79)80)28-52(81)82)18-20-69(50(78)12-9-42(62(98)99)72(31-55(87)88)32-56(89)90)21-19-68(17-15-66)49(77)11-8-41(61(96)97)71(29-53(83)84)30-54(85)86/h5-6,22-26,40-42,73H,1-4,7-21,27-32H2,(H,65,91)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,92,93)(H,94,95)(H,96,97)(H,98,99)/p-7/t40-,41-,42-/m0/s1.
What are the key properties of 2-[[(1S)-4-[4,7-bis[(4S)-4-[bis(carboxylatomethyl)amino]-4-carboxybutanoyl]-10-[6-[[4-carboxy-3-(2,7-difluoro-3-oxido-6-oxoxanthen-9-yl)benzoyl]amino]hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]-1-carboxy-4-oxobutyl]-(carboxylatomethyl)amino]acetate?
2-[[(1S)-4-[4,7-bis[(4S)-4-[bis(carboxylatomethyl)amino]-4-carboxybutanoyl]-10-[6-[[4-carboxy-3-(2,7-difluoro-3-oxido-6-oxoxanthen-9-yl)benzoyl]amino]hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]-1-carboxy-4-oxobutyl]-(carboxylatomethyl)amino]acetate has a molecular weight of 1408.23 g/mol, XLogP of -8.66, 36 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-4-[4,7-bis[(4S)-4-[bis(carboxylatomethyl)amino]-4-carboxybutanoyl]-10-[6-[[4-carboxy-3-(2,7-difluoro-3-oxido-6-oxoxanthen-9-yl)benzoyl]amino]hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]-1-carboxy-4-oxobutyl]-(carboxylatomethyl)amino]acetate is sourced from PubChem (CID 101456678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).