sodium (2S,4R,5S)-N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carboximidate

C30H28N4NaO8P — CID 102181857

IUPACsodium (2S,4R,5S)-N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carboximidate
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)/N=C(\[O-])[C@@H]1C[C@@H](CCN2C(=O)c3cccc4cccc(c34)C2=O)[C@H]([P+]([O-])(O)O)N1.[Na+]
InChIInChI=1S/C30H29N4O8P.Na/c35-26(32-24(30(38)39)14-18-15-31-22-10-2-1-7-19(18)22)23-13-17(27(33-23)43(40,41)42)11-12-34-28(36)20-8-3-5-16-6-4-9-21(25(16)20)29(34)37;/h1-10,15,17,23-24,27,31,33H,11-14H2,(H,32,35)(H,38,39)(H2,40,41,42);/q;+1/p-1/t17-,23+,24+,27+;/m1./s1
InChIKeyZERRNSZMYVCIOK-IJUBDGPDSA-M
MW626.54 g/mol
LogP-1.82
Rot. Bonds9

About sodium (2S,4R,5S)-N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carboximidate

sodium (2S,4R,5S)-N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carboximidate (PubChem CID 102181857) has the molecular formula C30H28N4NaO8P and a molecular weight of 626.54 g/mol. Its IUPAC name is sodium (2S,4R,5S)-N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carboximidate.

Molecular Properties

Compound Namesodium (2S,4R,5S)-N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carboximidate
PubChem CID102181857
Molecular FormulaC30H28N4NaO8P
Molecular Weight626.54 g/mol
Exact Mass626.15
IUPAC Namesodium (2S,4R,5S)-N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carboximidate
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)/N=C(\[O-])[C@@H]1C[C@@H](CCN2C(=O)c3cccc4cccc(c34)C2=O)[C@H]([P+]([O-])(O)O)N1.[Na+]
InChIInChI=1S/C30H29N4O8P.Na/c35-26(32-24(30(38)39)14-18-15-31-22-10-2-1-7-19(18)22)23-13-17(27(33-23)43(40,41)42)11-12-34-28(36)20-8-3-5-16-6-4-9-21(25(16)20)29(34)37;/h1-10,15,17,23-24,27,31,33H,11-14H2,(H,32,35)(H,38,39)(H2,40,41,42);/q;+1/p-1/t17-,23+,24+,27+;/m1./s1
InChIKeyZERRNSZMYVCIOK-IJUBDGPDSA-M
XLogP-1.82
TPSA201.44 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.54
LogP ≤ 5-1.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze sodium (2S,4R,5S)-N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carboximidate with MolForge

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid
CID 87396106
(2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid
CID 87649532
(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7068208
2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 2964739
2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 174322974
(2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid
CID 135407769
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoate
CID 6920148
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
2-[3-(1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906585
2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411
CID 70188356
CID 70188356

Frequently Asked Questions

What is the IUPAC name of sodium (2S,4R,5S)-N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carboximidate?
The IUPAC name of sodium (2S,4R,5S)-N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carboximidate (CID 102181857) is sodium (2S,4R,5S)-N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carboximidate.
What is the SMILES notation for sodium (2S,4R,5S)-N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carboximidate?
The canonical SMILES for sodium (2S,4R,5S)-N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carboximidate is O=C(O)[C@H](Cc1c[nH]c2ccccc12)/N=C(\[O-])[C@@H]1C[C@@H](CCN2C(=O)c3cccc4cccc(c34)C2=O)[C@H]([P+]([O-])(O)O)N1.[Na+].
What is the InChIKey of sodium (2S,4R,5S)-N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carboximidate?
The InChIKey is ZERRNSZMYVCIOK-IJUBDGPDSA-M. The full InChI is InChI=1S/C30H29N4O8P.Na/c35-26(32-24(30(38)39)14-18-15-31-22-10-2-1-7-19(18)22)23-13-17(27(33-23)43(40,41)42)11-12-34-28(36)20-8-3-5-16-6-4-9-21(25(16)20)29(34)37;/h1-10,15,17,23-24,27,31,33H,11-14H2,(H,32,35)(H,38,39)(H2,40,41,42);/q;+1/p-1/t17-,23+,24+,27+;/m1./s1.
What are the key properties of sodium (2S,4R,5S)-N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carboximidate?
sodium (2S,4R,5S)-N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carboximidate has a molecular weight of 626.54 g/mol, XLogP of -1.82, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,4R,5S)-N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carboximidate is sourced from PubChem (CID 102181857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).