tert-butyl 2-[[(2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate

C25H41N5O6S — CID 11249691

IUPACtert-butyl 2-[[(2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](N)C(=O)NCC(=O)OC(C)(C)C)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C25H41N5O6S/c1-14-15(2)21(16(3)17-12-25(7,8)36-20(14)17)37(33,34)30-23(27)28-11-9-10-18(26)22(32)29-13-19(31)35-24(4,5)6/h18H,9-13,26H2,1-8H3,(H,29,32)(H3,27,28,30)/t18-/m0/s1
InChIKeySBIKFOZARQCNNF-SFHVURJKSA-N
MW539.70 g/mol
LogP1.48
Rot. Bonds9

About tert-butyl 2-[[(2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate

tert-butyl 2-[[(2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate (PubChem CID 11249691) has the molecular formula C25H41N5O6S and a molecular weight of 539.70 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate
PubChem CID11249691
Molecular FormulaC25H41N5O6S
Molecular Weight539.70 g/mol
Exact Mass539.28
IUPAC Nametert-butyl 2-[[(2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](N)C(=O)NCC(=O)OC(C)(C)C)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C25H41N5O6S/c1-14-15(2)21(16(3)17-12-25(7,8)36-20(14)17)37(33,34)30-23(27)28-11-9-10-18(26)22(32)29-13-19(31)35-24(4,5)6/h18H,9-13,26H2,1-8H3,(H,29,32)(H3,27,28,30)/t18-/m0/s1
InChIKeySBIKFOZARQCNNF-SFHVURJKSA-N
XLogP1.48
TPSA175.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate (CID 11249691) is tert-butyl 2-[[(2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](N)C(=O)NCC(=O)OC(C)(C)C)c(C)c2c1OC(C)(C)C2.
What is the InChIKey of tert-butyl 2-[[(2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate?
The InChIKey is SBIKFOZARQCNNF-SFHVURJKSA-N. The full InChI is InChI=1S/C25H41N5O6S/c1-14-15(2)21(16(3)17-12-25(7,8)36-20(14)17)37(33,34)30-23(27)28-11-9-10-18(26)22(32)29-13-19(31)35-24(4,5)6/h18H,9-13,26H2,1-8H3,(H,29,32)(H3,27,28,30)/t18-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate?
tert-butyl 2-[[(2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate has a molecular weight of 539.70 g/mol, XLogP of 1.48, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate is sourced from PubChem (CID 11249691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).