[2-[cycloheptyl-(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]acetyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

C27H39N5O7S — CID 57052909

IUPAC[2-[cycloheptyl-(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]acetyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESCOc1cc2ccc(S(=O)(=O)N(CC(=O)OC(=O)[C@@H](N)CCCN=C(N)N)C3CCCCCC3)cc2cc1OC
InChIInChI=1S/C27H39N5O7S/c1-37-23-15-18-11-12-21(14-19(18)16-24(23)38-2)40(35,36)32(20-8-5-3-4-6-9-20)17-25(33)39-26(34)22(28)10-7-13-31-27(29)30/h11-12,14-16,20,22H,3-10,13,17,28H2,1-2H3,(H4,29,30,31)/t22-/m0/s1
InChIKeyAGTVXOSDVMRXAE-QFIPXVFZSA-N
MW577.70 g/mol
LogP2.02
Rot. Bonds12

About [2-[cycloheptyl-(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]acetyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

[2-[cycloheptyl-(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]acetyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (PubChem CID 57052909) has the molecular formula C27H39N5O7S and a molecular weight of 577.70 g/mol. Its IUPAC name is [2-[cycloheptyl-(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]acetyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Name[2-[cycloheptyl-(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]acetyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
PubChem CID57052909
Molecular FormulaC27H39N5O7S
Molecular Weight577.70 g/mol
Exact Mass577.26
IUPAC Name[2-[cycloheptyl-(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]acetyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESCOc1cc2ccc(S(=O)(=O)N(CC(=O)OC(=O)[C@@H](N)CCCN=C(N)N)C3CCCCCC3)cc2cc1OC
InChIInChI=1S/C27H39N5O7S/c1-37-23-15-18-11-12-21(14-19(18)16-24(23)38-2)40(35,36)32(20-8-5-3-4-6-9-20)17-25(33)39-26(34)22(28)10-7-13-31-27(29)30/h11-12,14-16,20,22H,3-10,13,17,28H2,1-2H3,(H4,29,30,31)/t22-/m0/s1
InChIKeyAGTVXOSDVMRXAE-QFIPXVFZSA-N
XLogP2.02
TPSA189.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.70
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 7414153
2-[cyclopropyl-(3,4-dimethoxyphenyl)sulfonylamino]acetic acid
CID 60829007
ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonyl-nitroamino]pentanoyl]-(2-methoxyethyl)amino]acetate
CID 86735166
2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43871818
2-[benzyl-[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]amino]acetic acid;molecular nitrogen
CID 86735377
N-cycloheptyl-3,4-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788557
2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
CID 28544345
2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]acetamide
CID 41263670
ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate;molecular nitrogen
CID 86735164
2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-cycloheptylacetamide
CID 3917250
2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(3,4-dimethylphenyl)acetamide
CID 126010723
2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-naphthalen-1-ylacetamide
CID 126010855

Frequently Asked Questions

What is the IUPAC name of [2-[cycloheptyl-(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]acetyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of [2-[cycloheptyl-(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]acetyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (CID 57052909) is [2-[cycloheptyl-(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]acetyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for [2-[cycloheptyl-(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]acetyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for [2-[cycloheptyl-(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]acetyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is COc1cc2ccc(S(=O)(=O)N(CC(=O)OC(=O)[C@@H](N)CCCN=C(N)N)C3CCCCCC3)cc2cc1OC.
What is the InChIKey of [2-[cycloheptyl-(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]acetyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The InChIKey is AGTVXOSDVMRXAE-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H39N5O7S/c1-37-23-15-18-11-12-21(14-19(18)16-24(23)38-2)40(35,36)32(20-8-5-3-4-6-9-20)17-25(33)39-26(34)22(28)10-7-13-31-27(29)30/h11-12,14-16,20,22H,3-10,13,17,28H2,1-2H3,(H4,29,30,31)/t22-/m0/s1.
What are the key properties of [2-[cycloheptyl-(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]acetyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
[2-[cycloheptyl-(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]acetyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate has a molecular weight of 577.70 g/mol, XLogP of 2.02, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cycloheptyl-(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]acetyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 57052909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).