methyl (2S)-6-amino-2-[4-amino-5-chloro-3-(2-chlorophenyl)-1-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-3H-indol-6-yl]hexanoate

C32H37Cl2N5O6S — CID 67633689

IUPACmethyl (2S)-6-amino-2-[4-amino-5-chloro-3-(2-chlorophenyl)-1-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-3H-indol-6-yl]hexanoate
SMILESCCN(CC)C(=O)Nc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3Cl)c3c2cc([C@H](CCCCN)C(=O)OC)c(Cl)c3N)cc1
InChIInChI=1S/C32H37Cl2N5O6S/c1-4-38(5-2)32(42)37-19-13-15-20(16-14-19)46(43,44)39-25-18-23(21(31(41)45-3)10-8-9-17-35)28(34)29(36)27(25)26(30(39)40)22-11-6-7-12-24(22)33/h6-7,11-16,18,21,26H,4-5,8-10,17,35-36H2,1-3H3,(H,37,42)/t21-,26?/m0/s1
InChIKeyCJYRZPOZFSFSKV-GVNKFJBHSA-N
MW690.65 g/mol
LogP5.70
Rot. Bonds12

About methyl (2S)-6-amino-2-[4-amino-5-chloro-3-(2-chlorophenyl)-1-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-3H-indol-6-yl]hexanoate

methyl (2S)-6-amino-2-[4-amino-5-chloro-3-(2-chlorophenyl)-1-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-3H-indol-6-yl]hexanoate (PubChem CID 67633689) has the molecular formula C32H37Cl2N5O6S and a molecular weight of 690.65 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[4-amino-5-chloro-3-(2-chlorophenyl)-1-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-3H-indol-6-yl]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[4-amino-5-chloro-3-(2-chlorophenyl)-1-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-3H-indol-6-yl]hexanoate
PubChem CID67633689
Molecular FormulaC32H37Cl2N5O6S
Molecular Weight690.65 g/mol
Exact Mass689.18
IUPAC Namemethyl (2S)-6-amino-2-[4-amino-5-chloro-3-(2-chlorophenyl)-1-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-3H-indol-6-yl]hexanoate
SMILESCCN(CC)C(=O)Nc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3Cl)c3c2cc([C@H](CCCCN)C(=O)OC)c(Cl)c3N)cc1
InChIInChI=1S/C32H37Cl2N5O6S/c1-4-38(5-2)32(42)37-19-13-15-20(16-14-19)46(43,44)39-25-18-23(21(31(41)45-3)10-8-9-17-35)28(34)29(36)27(25)26(30(39)40)22-11-6-7-12-24(22)33/h6-7,11-16,18,21,26H,4-5,8-10,17,35-36H2,1-3H3,(H,37,42)/t21-,26?/m0/s1
InChIKeyCJYRZPOZFSFSKV-GVNKFJBHSA-N
XLogP5.70
TPSA165.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.65
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-[4-amino-5-chloro-3-(2-chlorophenyl)-1-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-3H-indol-6-yl]hexanoate?
The IUPAC name of methyl (2S)-6-amino-2-[4-amino-5-chloro-3-(2-chlorophenyl)-1-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-3H-indol-6-yl]hexanoate (CID 67633689) is methyl (2S)-6-amino-2-[4-amino-5-chloro-3-(2-chlorophenyl)-1-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-3H-indol-6-yl]hexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-[4-amino-5-chloro-3-(2-chlorophenyl)-1-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-3H-indol-6-yl]hexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-[4-amino-5-chloro-3-(2-chlorophenyl)-1-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-3H-indol-6-yl]hexanoate is CCN(CC)C(=O)Nc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3Cl)c3c2cc([C@H](CCCCN)C(=O)OC)c(Cl)c3N)cc1.
What is the InChIKey of methyl (2S)-6-amino-2-[4-amino-5-chloro-3-(2-chlorophenyl)-1-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-3H-indol-6-yl]hexanoate?
The InChIKey is CJYRZPOZFSFSKV-GVNKFJBHSA-N. The full InChI is InChI=1S/C32H37Cl2N5O6S/c1-4-38(5-2)32(42)37-19-13-15-20(16-14-19)46(43,44)39-25-18-23(21(31(41)45-3)10-8-9-17-35)28(34)29(36)27(25)26(30(39)40)22-11-6-7-12-24(22)33/h6-7,11-16,18,21,26H,4-5,8-10,17,35-36H2,1-3H3,(H,37,42)/t21-,26?/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-[4-amino-5-chloro-3-(2-chlorophenyl)-1-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-3H-indol-6-yl]hexanoate?
methyl (2S)-6-amino-2-[4-amino-5-chloro-3-(2-chlorophenyl)-1-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-3H-indol-6-yl]hexanoate has a molecular weight of 690.65 g/mol, XLogP of 5.70, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[4-amino-5-chloro-3-(2-chlorophenyl)-1-[4-(diethylcarbamoylamino)phenyl]sulfonyl-2-oxo-3H-indol-6-yl]hexanoate is sourced from PubChem (CID 67633689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).