ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(4,6-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate

C25H37N5O8S — CID 86735469

About ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(4,6-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate

ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(4,6-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate (PubChem CID 86735469) has the molecular formula C25H37N5O8S and a molecular weight of 567.67 g/mol. Its IUPAC name is ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(4,6-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(4,6-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate
• PubChem CID: 86735469
• Molecular Formula: C25H37N5O8S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.24
• IUPAC Name: ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(4,6-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate
• SMILES: CCOC(=O)CN(CCOC)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1cc(OC)c2cc(OC)ccc2c1
• InChI: InChI=1S/C25H37N5O8S/c1-5-38-23(31)16-30(11-12-35-2)24(32)21(7-6-10-28-25(26)27)29-39(33,34)19-13-17-8-9-18(36-3)14-20(17)22(15-19)37-4/h8-9,13-15,21,29H,5-7,10-12,16H2,1-4H3,(H4,26,27,28)/t21-/m0/s1
• InChIKey: BGYHXOXMVDUIAR-NRFANRHFSA-N
• XLogP: 0.60
• TPSA: 184.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(4,6-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate?

The IUPAC name of ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(4,6-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate (CID 86735469) is ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(4,6-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate.

What is the SMILES notation for ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(4,6-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate?

The canonical SMILES for ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(4,6-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate is CCOC(=O)CN(CCOC)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1cc(OC)c2cc(OC)ccc2c1.

What is the InChIKey of ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(4,6-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate?

The InChIKey is BGYHXOXMVDUIAR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H37N5O8S/c1-5-38-23(31)16-30(11-12-35-2)24(32)21(7-6-10-28-25(26)27)29-39(33,34)19-13-17-8-9-18(36-3)14-20(17)22(15-19)37-4/h8-9,13-15,21,29H,5-7,10-12,16H2,1-4H3,(H4,26,27,28)/t21-/m0/s1.

What are the key properties of ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(4,6-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate?

ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(4,6-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate has a molecular weight of 567.67 g/mol, XLogP of 0.60, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(4,6-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate is sourced from PubChem (CID 86735469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).