methyl (2S)-2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate

C26H28N4O4S — CID 67355441

IUPACmethyl (2S)-2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1csc(-c2ccc(NC(=O)Nc3ccc4c(c3)CCC4)cc2)n1)C(C)C
InChIInChI=1S/C26H28N4O4S/c1-15(2)22(25(32)34-3)30-23(31)21-14-35-24(29-21)17-8-10-19(11-9-17)27-26(33)28-20-12-7-16-5-4-6-18(16)13-20/h7-15,22H,4-6H2,1-3H3,(H,30,31)(H2,27,28,33)/t22-/m0/s1
InChIKeyPMJGBCPXFZGYEQ-QFIPXVFZSA-N
MW492.60 g/mol
LogP4.87
Rot. Bonds7

About methyl (2S)-2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate (PubChem CID 67355441) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate
PubChem CID67355441
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Namemethyl (2S)-2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1csc(-c2ccc(NC(=O)Nc3ccc4c(c3)CCC4)cc2)n1)C(C)C
InChIInChI=1S/C26H28N4O4S/c1-15(2)22(25(32)34-3)30-23(31)21-14-35-24(29-21)17-8-10-19(11-9-17)27-26(33)28-20-12-7-16-5-4-6-18(16)13-20/h7-15,22H,4-6H2,1-3H3,(H,30,31)(H2,27,28,33)/t22-/m0/s1
InChIKeyPMJGBCPXFZGYEQ-QFIPXVFZSA-N
XLogP4.87
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate (CID 67355441) is methyl (2S)-2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1csc(-c2ccc(NC(=O)Nc3ccc4c(c3)CCC4)cc2)n1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate?
The InChIKey is PMJGBCPXFZGYEQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-15(2)22(25(32)34-3)30-23(31)21-14-35-24(29-21)17-8-10-19(11-9-17)27-26(33)28-20-12-7-16-5-4-6-18(16)13-20/h7-15,22H,4-6H2,1-3H3,(H,30,31)(H2,27,28,33)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate has a molecular weight of 492.60 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 67355441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).