ethyl 2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(iodophosphanylamino)methylidene]amino]pentanoyl]amino]-3-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]-methylamino]acetate

C21H34IN8O8PS — CID 126656964

IUPACethyl 2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(iodophosphanylamino)methylidene]amino]pentanoyl]amino]-3-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)[C@H](CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-])NC(=O)[C@@H](N)CCC/N=C(\N)NPI
InChIInChI=1S/C21H34IN8O8PS/c1-4-38-18(31)13-28(2)20(33)15(26-19(32)14(23)8-7-11-25-21(24)27-39-22)12-29(3)40(36,37)17-10-6-5-9-16(17)30(34)35/h5-6,9-10,14-15,39H,4,7-8,11-13,23H2,1-3H3,(H,26,32)(H3,24,25,27)/t14-,15-/m0/s1
InChIKeyJFYXEVYGHKGIFJ-GJZGRUSLSA-N
MW716.50 g/mol
LogP-0.32
Rot. Bonds16

About ethyl 2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(iodophosphanylamino)methylidene]amino]pentanoyl]amino]-3-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]-methylamino]acetate

ethyl 2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(iodophosphanylamino)methylidene]amino]pentanoyl]amino]-3-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]-methylamino]acetate (PubChem CID 126656964) has the molecular formula C21H34IN8O8PS and a molecular weight of 716.50 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(iodophosphanylamino)methylidene]amino]pentanoyl]amino]-3-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(iodophosphanylamino)methylidene]amino]pentanoyl]amino]-3-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]-methylamino]acetate
PubChem CID126656964
Molecular FormulaC21H34IN8O8PS
Molecular Weight716.50 g/mol
Exact Mass716.10
IUPAC Nameethyl 2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(iodophosphanylamino)methylidene]amino]pentanoyl]amino]-3-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)[C@H](CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-])NC(=O)[C@@H](N)CCC/N=C(\N)NPI
InChIInChI=1S/C21H34IN8O8PS/c1-4-38-18(31)13-28(2)20(33)15(26-19(32)14(23)8-7-11-25-21(24)27-39-22)12-29(3)40(36,37)17-10-6-5-9-16(17)30(34)35/h5-6,9-10,14-15,39H,4,7-8,11-13,23H2,1-3H3,(H,26,32)(H3,24,25,27)/t14-,15-/m0/s1
InChIKeyJFYXEVYGHKGIFJ-GJZGRUSLSA-N
XLogP-0.32
TPSA232.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.50
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(iodophosphanylamino)methylidene]amino]pentanoyl]amino]-3-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]-methylamino]acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(iodophosphanylamino)methylidene]amino]pentanoyl]amino]-3-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(iodophosphanylamino)methylidene]amino]pentanoyl]amino]-3-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]-methylamino]acetate (CID 126656964) is ethyl 2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(iodophosphanylamino)methylidene]amino]pentanoyl]amino]-3-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(iodophosphanylamino)methylidene]amino]pentanoyl]amino]-3-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(iodophosphanylamino)methylidene]amino]pentanoyl]amino]-3-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]-methylamino]acetate is CCOC(=O)CN(C)C(=O)[C@H](CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-])NC(=O)[C@@H](N)CCC/N=C(\N)NPI.
What is the InChIKey of ethyl 2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(iodophosphanylamino)methylidene]amino]pentanoyl]amino]-3-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]-methylamino]acetate?
The InChIKey is JFYXEVYGHKGIFJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H34IN8O8PS/c1-4-38-18(31)13-28(2)20(33)15(26-19(32)14(23)8-7-11-25-21(24)27-39-22)12-29(3)40(36,37)17-10-6-5-9-16(17)30(34)35/h5-6,9-10,14-15,39H,4,7-8,11-13,23H2,1-3H3,(H,26,32)(H3,24,25,27)/t14-,15-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(iodophosphanylamino)methylidene]amino]pentanoyl]amino]-3-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]-methylamino]acetate?
ethyl 2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(iodophosphanylamino)methylidene]amino]pentanoyl]amino]-3-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]-methylamino]acetate has a molecular weight of 716.50 g/mol, XLogP of -0.32, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(iodophosphanylamino)methylidene]amino]pentanoyl]amino]-3-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]-methylamino]acetate is sourced from PubChem (CID 126656964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).