methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate

C31H37N5O9S — CID 10439282

IUPACmethyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(S(N)(=O)=O)cc3)C(C)C)C(C)C)nc2c1
InChIInChI=1S/C31H37N5O9S/c1-16(2)24(26(37)29-33-21-15-19(31(41)44-5)10-13-23(21)45-29)34-28(39)22-7-6-14-36(22)30(40)25(17(3)4)35-27(38)18-8-11-20(12-9-18)46(32,42)43/h8-13,15-17,22,24-25H,6-7,14H2,1-5H3,(H,34,39)(H,35,38)(H2,32,42,43)/t22-,24-,25-/m0/s1
InChIKeyBWCFCLNXSXTLKC-HVCNVCAESA-N
MW655.73 g/mol
LogP2.03
Rot. Bonds11

About methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate

methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate (PubChem CID 10439282) has the molecular formula C31H37N5O9S and a molecular weight of 655.73 g/mol. Its IUPAC name is methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate
PubChem CID10439282
Molecular FormulaC31H37N5O9S
Molecular Weight655.73 g/mol
Exact Mass655.23
IUPAC Namemethyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(S(N)(=O)=O)cc3)C(C)C)C(C)C)nc2c1
InChIInChI=1S/C31H37N5O9S/c1-16(2)24(26(37)29-33-21-15-19(31(41)44-5)10-13-23(21)45-29)34-28(39)22-7-6-14-36(22)30(40)25(17(3)4)35-27(38)18-8-11-20(12-9-18)46(32,42)43/h8-13,15-17,22,24-25H,6-7,14H2,1-5H3,(H,34,39)(H,35,38)(H2,32,42,43)/t22-,24-,25-/m0/s1
InChIKeyBWCFCLNXSXTLKC-HVCNVCAESA-N
XLogP2.03
TPSA208.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.73
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate (CID 10439282) is methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(S(N)(=O)=O)cc3)C(C)C)C(C)C)nc2c1.
What is the InChIKey of methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate?
The InChIKey is BWCFCLNXSXTLKC-HVCNVCAESA-N. The full InChI is InChI=1S/C31H37N5O9S/c1-16(2)24(26(37)29-33-21-15-19(31(41)44-5)10-13-23(21)45-29)34-28(39)22-7-6-14-36(22)30(40)25(17(3)4)35-27(38)18-8-11-20(12-9-18)46(32,42)43/h8-13,15-17,22,24-25H,6-7,14H2,1-5H3,(H,34,39)(H,35,38)(H2,32,42,43)/t22-,24-,25-/m0/s1.
What are the key properties of methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate?
methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate has a molecular weight of 655.73 g/mol, XLogP of 2.03, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 10439282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).