(2S)-1-acetyl-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide

C30H40N6O6S2 — CID 10963303

IUPAC(2S)-1-acetyl-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H]2CCCN2C(C)=O)C(O)c2nc3ccccc3s2)c(C)c1C
InChIInChI=1S/C30H40N6O6S2/c1-17-16-24(42-5)18(2)19(3)27(17)44(40,41)35-30(31)32-14-8-11-22(33-28(39)23-12-9-15-36(23)20(4)37)26(38)29-34-21-10-6-7-13-25(21)43-29/h6-7,10,13,16,22-23,26,38H,8-9,11-12,14-15H2,1-5H3,(H,33,39)(H3,31,32,35)/t22-,23-,26?/m0/s1
InChIKeyQBUNDRYGRIYRBB-XAWUTYGVSA-N
MW644.82 g/mol
LogP2.83
Rot. Bonds11

About (2S)-1-acetyl-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-acetyl-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 10963303) has the molecular formula C30H40N6O6S2 and a molecular weight of 644.82 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID10963303
Molecular FormulaC30H40N6O6S2
Molecular Weight644.82 g/mol
Exact Mass644.25
IUPAC Name(2S)-1-acetyl-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H]2CCCN2C(C)=O)C(O)c2nc3ccccc3s2)c(C)c1C
InChIInChI=1S/C30H40N6O6S2/c1-17-16-24(42-5)18(2)19(3)27(17)44(40,41)35-30(31)32-14-8-11-22(33-28(39)23-12-9-15-36(23)20(4)37)26(38)29-34-21-10-6-7-13-25(21)43-29/h6-7,10,13,16,22-23,26,38H,8-9,11-12,14-15H2,1-5H3,(H,33,39)(H3,31,32,35)/t22-,23-,26?/m0/s1
InChIKeyQBUNDRYGRIYRBB-XAWUTYGVSA-N
XLogP2.83
TPSA176.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.82
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 (2S)-1-acetyl-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide (CID 10963303) is (2S)-1-acetyl-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H]2CCCN2C(C)=O)C(O)c2nc3ccccc3s2)c(C)c1C.
What is the InChIKey of (2S)-1-acetyl-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is QBUNDRYGRIYRBB-XAWUTYGVSA-N. The full InChI is InChI=1S/C30H40N6O6S2/c1-17-16-24(42-5)18(2)19(3)27(17)44(40,41)35-30(31)32-14-8-11-22(33-28(39)23-12-9-15-36(23)20(4)37)26(38)29-34-21-10-6-7-13-25(21)43-29/h6-7,10,13,16,22-23,26,38H,8-9,11-12,14-15H2,1-5H3,(H,33,39)(H3,31,32,35)/t22-,23-,26?/m0/s1.
What are the key properties of (2S)-1-acetyl-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-acetyl-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 644.82 g/mol, XLogP of 2.83, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10963303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).